(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

C85H51Br5Cl2F2O20 — CID 159718499

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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1cc2cc(CF)ccc2oc1=O.O=C(Oc1cccc(Br)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(F)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1ccccc1)c1cc2cc(CBr)ccc2oc1=O
InChIInChI=1S/C17H10Br2O4.C17H10BrClO4.C17H10BrFO4.C17H11BrO4.C17H10ClFO4/c3*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/h3*1-8H,9H2;1-9H,10H2;1-8H,9H2
InChIKeyMZSRHFSTOOMOOF-UHFFFAOYSA-N
MW1900.74 g/mol
LogP21.32
Rot. Bonds15

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-fluorophenyl) 6-(bromomethyl)-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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate (PubChem CID 159718499) has the molecular formula C85H51Br5Cl2F2O20 and a molecular weight of 1900.74 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-fluorophenyl) 6-(bromomethyl)-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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
PubChem CID159718499
Molecular FormulaC85H51Br5Cl2F2O20
Molecular Weight1900.74 g/mol
Exact Mass1893.82
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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1cc2cc(CF)ccc2oc1=O.O=C(Oc1cccc(Br)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(F)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1ccccc1)c1cc2cc(CBr)ccc2oc1=O
InChIInChI=1S/C17H10Br2O4.C17H10BrClO4.C17H10BrFO4.C17H11BrO4.C17H10ClFO4/c3*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/h3*1-8H,9H2;1-9H,10H2;1-8H,9H2
InChIKeyMZSRHFSTOOMOOF-UHFFFAOYSA-N
XLogP21.32
TPSA282.55 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.74
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate with MolForge

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Related Compounds

(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(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
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
CID 25189281
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465

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-fluorophenyl) 6-(bromomethyl)-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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate (CID 159718499) 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-fluorophenyl) 6-(bromomethyl)-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-fluorophenyl) 6-(bromomethyl)-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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate is O=C(Oc1ccc(Cl)cc1)c1cc2cc(CF)ccc2oc1=O.O=C(Oc1cccc(Br)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.O=C(Oc1cccc(F)c1)c1cc2cc(CBr)ccc2oc1=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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The InChIKey is MZSRHFSTOOMOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2O4.C17H10BrClO4.C17H10BrFO4.C17H11BrO4.C17H10ClFO4/c3*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/h3*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-fluorophenyl) 6-(bromomethyl)-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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate has a molecular weight of 1900.74 g/mol, XLogP of 21.32, 15 rotatable bonds, 0 hydrogen bond donors, and 20 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-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 159718499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).