3-(4-bromobenzoyl)-6-methoxychromen-2-one

C17H11BrO4 — CID 141458884

IUPAC3-(4-bromobenzoyl)-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(C(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C17H11BrO4/c1-21-13-6-7-15-11(8-13)9-14(17(20)22-15)16(19)10-2-4-12(18)5-3-10/h2-9H,1H3
InChIKeyIHOYFXVBVHMAEF-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.80
Rot. Bonds3

About 3-(4-bromobenzoyl)-6-methoxychromen-2-one

3-(4-bromobenzoyl)-6-methoxychromen-2-one (PubChem CID 141458884) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-6-methoxychromen-2-one
PubChem CID141458884
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name3-(4-bromobenzoyl)-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(C(=O)c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C17H11BrO4/c1-21-13-6-7-15-11(8-13)9-14(17(20)22-15)16(19)10-2-4-12(18)5-3-10/h2-9H,1H3
InChIKeyIHOYFXVBVHMAEF-UHFFFAOYSA-N
XLogP3.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
7,8-dimethoxy-3-(4-methoxybenzoyl)chromen-2-one
CID 154947659
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
6-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
CID 19207124
(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797594
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
6-methoxy-2-oxo-N-pyridin-4-ylchromene-3-carboxamide
CID 3786468
N-(2,6-difluorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 4059771
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-6-methoxychromen-2-one?
The IUPAC name of 3-(4-bromobenzoyl)-6-methoxychromen-2-one (CID 141458884) is 3-(4-bromobenzoyl)-6-methoxychromen-2-one.
What is the SMILES notation for 3-(4-bromobenzoyl)-6-methoxychromen-2-one?
The canonical SMILES for 3-(4-bromobenzoyl)-6-methoxychromen-2-one is COc1ccc2oc(=O)c(C(=O)c3ccc(Br)cc3)cc2c1.
What is the InChIKey of 3-(4-bromobenzoyl)-6-methoxychromen-2-one?
The InChIKey is IHOYFXVBVHMAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO4/c1-21-13-6-7-15-11(8-13)9-14(17(20)22-15)16(19)10-2-4-12(18)5-3-10/h2-9H,1H3.
What are the key properties of 3-(4-bromobenzoyl)-6-methoxychromen-2-one?
3-(4-bromobenzoyl)-6-methoxychromen-2-one has a molecular weight of 359.18 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-6-methoxychromen-2-one is sourced from PubChem (CID 141458884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).