(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate

C17H10BrClO4 — CID 90170031

IUPAC(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O
InChIInChI=1S/C17H10BrClO4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9H2
InChIKeyRNWNTBMGGUARMR-UHFFFAOYSA-N
MW393.62 g/mol
LogP4.56
Rot. Bonds3

About (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate

(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate (PubChem CID 90170031) has the molecular formula C17H10BrClO4 and a molecular weight of 393.62 g/mol. Its IUPAC name is (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
PubChem CID90170031
Molecular FormulaC17H10BrClO4
Molecular Weight393.62 g/mol
Exact Mass391.95
IUPAC Name(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O
InChIInChI=1S/C17H10BrClO4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9H2
InChIKeyRNWNTBMGGUARMR-UHFFFAOYSA-N
XLogP4.56
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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-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
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(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
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate (CID 90170031) is (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate is O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O.
What is the InChIKey of (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate?
The InChIKey is RNWNTBMGGUARMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClO4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9H2.
What are the key properties of (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate?
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate has a molecular weight of 393.62 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 90170031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).