5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid

C29H27BrO4 — CID 166111204

IUPAC5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid
SMILESCc1cc(C(C)CCCc2ccc(Br)cc2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C29H27BrO4/c1-17-14-23(18(2)8-7-11-20-12-13-22(30)16-24(20)29(32)33)28-25(15-17)26(31)19(3)27(34-28)21-9-5-4-6-10-21/h4-6,9-10,12-16,18H,7-8,11H2,1-3H3,(H,32,33)
InChIKeyNQAJVJLURJGVES-UHFFFAOYSA-N
MW519.44 g/mol
LogP7.66
Rot. Bonds7

About 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid

5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid (PubChem CID 166111204) has the molecular formula C29H27BrO4 and a molecular weight of 519.44 g/mol. Its IUPAC name is 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid
PubChem CID166111204
Molecular FormulaC29H27BrO4
Molecular Weight519.44 g/mol
Exact Mass518.11
IUPAC Name5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid
SMILESCc1cc(C(C)CCCc2ccc(Br)cc2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C29H27BrO4/c1-17-14-23(18(2)8-7-11-20-12-13-22(30)16-24(20)29(32)33)28-25(15-17)26(31)19(3)27(34-28)21-9-5-4-6-10-21/h4-6,9-10,12-16,18H,7-8,11H2,1-3H3,(H,32,33)
InChIKeyNQAJVJLURJGVES-UHFFFAOYSA-N
XLogP7.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
CID 166111301
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
3,6-dimethyl-2-phenyl-8-propan-2-ylchromen-4-one;3,6-dimethylpyridine-2-carboxylic acid;methane
CID 166111150
3-benzyl-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzamide
CID 170339375
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
6-hydroxy-3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 19972429
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid?
The IUPAC name of 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid (CID 166111204) is 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid is Cc1cc(C(C)CCCc2ccc(Br)cc2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid?
The InChIKey is NQAJVJLURJGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrO4/c1-17-14-23(18(2)8-7-11-20-12-13-22(30)16-24(20)29(32)33)28-25(15-17)26(31)19(3)27(34-28)21-9-5-4-6-10-21/h4-6,9-10,12-16,18H,7-8,11H2,1-3H3,(H,32,33).
What are the key properties of 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid?
5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid has a molecular weight of 519.44 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)pentyl]benzoic acid is sourced from PubChem (CID 166111204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).