3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid

C25H17Cl2NO3 — CID 91471022

IUPAC3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CC3(C(=O)c4ccc(Cl)cc4Cl)C=CC=N3)c2)c1
InChIInChI=1S/C25H17Cl2NO3/c26-20-8-9-21(22(27)14-20)23(29)25(10-3-11-28-25)15-16-4-1-5-17(12-16)18-6-2-7-19(13-18)24(30)31/h1-14H,15H2,(H,30,31)
InChIKeyAPMODBBFCZPLJB-UHFFFAOYSA-N
MW450.32 g/mol
LogP6.16
Rot. Bonds6

About 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid

3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid (PubChem CID 91471022) has the molecular formula C25H17Cl2NO3 and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid
PubChem CID91471022
Molecular FormulaC25H17Cl2NO3
Molecular Weight450.32 g/mol
Exact Mass449.06
IUPAC Name3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CC3(C(=O)c4ccc(Cl)cc4Cl)C=CC=N3)c2)c1
InChIInChI=1S/C25H17Cl2NO3/c26-20-8-9-21(22(27)14-20)23(29)25(10-3-11-28-25)15-16-4-1-5-17(12-16)18-6-2-7-19(13-18)24(30)31/h1-14H,15H2,(H,30,31)
InChIKeyAPMODBBFCZPLJB-UHFFFAOYSA-N
XLogP6.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91503704
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
6-[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]pyridine-3-carboxylic acid
CID 57314302
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 11496867
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid (CID 91471022) is 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(CC3(C(=O)c4ccc(Cl)cc4Cl)C=CC=N3)c2)c1.
What is the InChIKey of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid?
The InChIKey is APMODBBFCZPLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2NO3/c26-20-8-9-21(22(27)14-20)23(29)25(10-3-11-28-25)15-16-4-1-5-17(12-16)18-6-2-7-19(13-18)24(30)31/h1-14H,15H2,(H,30,31).
What are the key properties of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid?
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid has a molecular weight of 450.32 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 91471022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).