2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid

C26H21NO3 — CID 135074320

IUPAC2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(C(=O)c2cccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C26H21NO3/c1-18-8-12-21(13-9-18)25(28)24-7-4-16-27(24)17-19-10-14-20(15-11-19)22-5-2-3-6-23(22)26(29)30/h2-16H,17H2,1H3,(H,29,30)
InChIKeyBCZDYNSVEAVACF-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.44
Rot. Bonds6

About 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 135074320) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid
PubChem CID135074320
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(C(=O)c2cccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C26H21NO3/c1-18-8-12-21(13-9-18)25(28)24-7-4-16-27(24)17-19-10-14-20(15-11-19)22-5-2-3-6-23(22)26(29)30/h2-16H,17H2,1H3,(H,29,30)
InChIKeyBCZDYNSVEAVACF-UHFFFAOYSA-N
XLogP5.44
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
Napirimus
CID 3047779
4-(2-Pyridyl)Benzoic Acid
CID 821692
4-(1H-pyrrol-1-ylmethyl)benzoic acid
CID 957070
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
4-(1-Cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10094741
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10454432
4-(7,7,10,10-Tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10479804
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid (CID 135074320) is 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid is Cc1ccc(C(=O)c2cccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BCZDYNSVEAVACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-18-8-12-21(13-9-18)25(28)24-7-4-16-27(24)17-19-10-14-20(15-11-19)22-5-2-3-6-23(22)26(29)30/h2-16H,17H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135074320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).