2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid

C17H15BrO5 — CID 10833560

IUPAC2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H15BrO5/c1-22-14-7-11(8-16(19)20)13(9-15(14)23-2)17(21)10-3-5-12(18)6-4-10/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyPEBQPSJCICLJIZ-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.32
Rot. Bonds6

About 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid

2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid (PubChem CID 10833560) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
PubChem CID10833560
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)c(C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H15BrO5/c1-22-14-7-11(8-16(19)20)13(9-15(14)23-2)17(21)10-3-5-12(18)6-4-10/h3-7,9H,8H2,1-2H3,(H,19,20)
InChIKeyPEBQPSJCICLJIZ-UHFFFAOYSA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]formamide
CID 168650887
2-(4-bromophenyl)-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 43626572
(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 43161123
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
(2,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 114368506
[4-(aminomethyl)phenyl]-(5-bromo-2-methoxyphenyl)methanone
CID 116917510
4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
CID 139945454
5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
CID 67529429
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
(4-bromophenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 2756951
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 115368731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid?
The IUPAC name of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid (CID 10833560) is 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid is COc1cc(CC(=O)O)c(C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid?
The InChIKey is PEBQPSJCICLJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-22-14-7-11(8-16(19)20)13(9-15(14)23-2)17(21)10-3-5-12(18)6-4-10/h3-7,9H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid?
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid has a molecular weight of 379.21 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid is sourced from PubChem (CID 10833560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).