(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate

C126H79Br4Cl3FNO30S — CID 158361327

IUPAC(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESCS(=O)(=O)NCc1ccc2oc(=O)c(C(=O)Oc3cccc(Cl)c3)cc2c1.O=C(Oc1ccc(Cl)cc1)c1cc2cc(CF)ccc2oc1=O.O=C(Oc1ccc2ccccc2c1)c1cc2ccccc2oc1=O.O=C(Oc1cccc(Br)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc2ccccc12)c1cc2ccccc2oc1=O.O=C(Oc1ccccc1)c1cc2cc(CBr)ccc2oc1=O
InChIInChI=1S/2C20H12O4.C18H14ClNO6S.C17H10Br2O4.C17H10BrClO4.C17H11BrO4.C17H10ClFO4/c21-19-16(12-14-7-2-4-10-17(14)23-19)20(22)24-18-11-5-8-13-6-1-3-9-15(13)18;21-19(17-12-15-7-3-4-8-18(15)24-20(17)22)23-16-10-9-13-5-1-2-6-14(13)11-16;1-27(23,24)20-10-11-5-6-16-12(7-11)8-15(18(22)26-16)17(21)25-14-4-2-3-13(19)9-14;2*18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13;18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13;18-12-2-4-13(5-3-12)22-16(20)14-8-11-7-10(9-19)1-6-15(11)23-17(14)21/h2*1-12H;2-9,20H,10H2,1H3;2*1-8H,9H2;1-9H,10H2;1-8H,9H2
InChIKeyGTMUFUNMOFOVNN-UHFFFAOYSA-N
MW2564.03 g/mol
LogP28.32
Rot. Bonds21

About (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate

(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate (PubChem CID 158361327) has the molecular formula C126H79Br4Cl3FNO30S and a molecular weight of 2564.03 g/mol. Its IUPAC name is (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
PubChem CID158361327
Molecular FormulaC126H79Br4Cl3FNO30S
Molecular Weight2564.03 g/mol
Exact Mass2557.02
IUPAC Name(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESCS(=O)(=O)NCc1ccc2oc(=O)c(C(=O)Oc3cccc(Cl)c3)cc2c1.O=C(Oc1ccc(Cl)cc1)c1cc2cc(CF)ccc2oc1=O.O=C(Oc1ccc2ccccc2c1)c1cc2ccccc2oc1=O.O=C(Oc1cccc(Br)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc2ccccc12)c1cc2ccccc2oc1=O.O=C(Oc1ccccc1)c1cc2cc(CBr)ccc2oc1=O
InChIInChI=1S/2C20H12O4.C18H14ClNO6S.C17H10Br2O4.C17H10BrClO4.C17H11BrO4.C17H10ClFO4/c21-19-16(12-14-7-2-4-10-17(14)23-19)20(22)24-18-11-5-8-13-6-1-3-9-15(13)18;21-19(17-12-15-7-3-4-8-18(15)24-20(17)22)23-16-10-9-13-5-1-2-6-14(13)11-16;1-27(23,24)20-10-11-5-6-16-12(7-11)8-15(18(22)26-16)17(21)25-14-4-2-3-13(19)9-14;2*18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13;18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13;18-12-2-4-13(5-3-12)22-16(20)14-8-11-7-10(9-19)1-6-15(11)23-17(14)21/h2*1-12H;2-9,20H,10H2,1H3;2*1-8H,9H2;1-9H,10H2;1-8H,9H2
InChIKeyGTMUFUNMOFOVNN-UHFFFAOYSA-N
XLogP28.32
TPSA441.74 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002564.03
LogP ≤ 528.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate with MolForge

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Related Compounds

(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 159718499
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate (CID 158361327) is (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate is CS(=O)(=O)NCc1ccc2oc(=O)c(C(=O)Oc3cccc(Cl)c3)cc2c1.O=C(Oc1ccc(Cl)cc1)c1cc2cc(CF)ccc2oc1=O.O=C(Oc1ccc2ccccc2c1)c1cc2ccccc2oc1=O.O=C(Oc1cccc(Br)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc2ccccc12)c1cc2ccccc2oc1=O.O=C(Oc1ccccc1)c1cc2cc(CBr)ccc2oc1=O.
What is the InChIKey of (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The InChIKey is GTMUFUNMOFOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12O4.C18H14ClNO6S.C17H10Br2O4.C17H10BrClO4.C17H11BrO4.C17H10ClFO4/c21-19-16(12-14-7-2-4-10-17(14)23-19)20(22)24-18-11-5-8-13-6-1-3-9-15(13)18;21-19(17-12-15-7-3-4-8-18(15)24-20(17)22)23-16-10-9-13-5-1-2-6-14(13)11-16;1-27(23,24)20-10-11-5-6-16-12(7-11)8-15(18(22)26-16)17(21)25-14-4-2-3-13(19)9-14;2*18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13;18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13;18-12-2-4-13(5-3-12)22-16(20)14-8-11-7-10(9-19)1-6-15(11)23-17(14)21/h2*1-12H;2-9,20H,10H2,1H3;2*1-8H,9H2;1-9H,10H2;1-8H,9H2.
What are the key properties of (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate?
(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate has a molecular weight of 2564.03 g/mol, XLogP of 28.32, 21 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(methanesulfonamidomethyl)-2-oxochromene-3-carboxylate;naphthalen-1-yl 2-oxochromene-3-carboxylate;naphthalen-2-yl 2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 158361327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).