4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid

C29H25NO4 — CID 166055275

IUPAC4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid
SMILESCc1ccc(C2=CC(C)(C)Oc3ccc(-c4ccc(-c5ccc(C(=O)O)c(O)c5)[nH]4)cc32)cc1
InChIInChI=1S/C29H25NO4/c1-17-4-6-18(7-5-17)23-16-29(2,3)34-27-13-9-19(14-22(23)27)24-11-12-25(30-24)20-8-10-21(28(32)33)26(31)15-20/h4-16,30-31H,1-3H3,(H,32,33)
InChIKeyAEHPRRXVKRFLIS-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.66
Rot. Bonds4

About 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid

4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid (PubChem CID 166055275) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid
PubChem CID166055275
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid
SMILESCc1ccc(C2=CC(C)(C)Oc3ccc(-c4ccc(-c5ccc(C(=O)O)c(O)c5)[nH]4)cc32)cc1
InChIInChI=1S/C29H25NO4/c1-17-4-6-18(7-5-17)23-16-29(2,3)34-27-13-9-19(14-22(23)27)24-11-12-25(30-24)20-8-10-21(28(32)33)26(31)15-20/h4-16,30-31H,1-3H3,(H,32,33)
InChIKeyAEHPRRXVKRFLIS-UHFFFAOYSA-N
XLogP6.66
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
CID 167593581
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
2,6-difluoro-N-[4-(2,2,6-trimethylchromen-4-yl)phenyl]benzamide
CID 87056899
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
N-(diaminomethylidene)-2,2-dimethyl-4-phenylchromene-6-carboxamide
CID 58406678
2-ethyl-2,6-dimethyl-4-phenylchromene
CID 11821502
2,2,4,6-tetramethylchromene
CID 22447422
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
CID 58407323
2,6-dimethyl-2,4-diphenylchromene
CID 132534957
(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
CID 101273068
methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
CID 58406516

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid (CID 166055275) is 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid is Cc1ccc(C2=CC(C)(C)Oc3ccc(-c4ccc(-c5ccc(C(=O)O)c(O)c5)[nH]4)cc32)cc1.
What is the InChIKey of 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid?
The InChIKey is AEHPRRXVKRFLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-17-4-6-18(7-5-17)23-16-29(2,3)34-27-13-9-19(14-22(23)27)24-11-12-25(30-24)20-8-10-21(28(32)33)26(31)15-20/h4-16,30-31H,1-3H3,(H,32,33).
What are the key properties of 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid?
4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 451.52 g/mol, XLogP of 6.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166055275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).