3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid

C26H19ClFNO4 — CID 91321402

IUPAC3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2F)C=CC=N1
InChIInChI=1S/C26H19ClFNO4/c1-33-23-9-6-17(16-4-2-5-18(12-16)25(31)32)13-19(23)15-26(10-3-11-29-26)24(30)21-8-7-20(27)14-22(21)28/h2-14H,15H2,1H3,(H,31,32)
InChIKeyLWFMSZZZWJLNGE-UHFFFAOYSA-N
MW463.89 g/mol
LogP5.66
Rot. Bonds7

About 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid

3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid (PubChem CID 91321402) has the molecular formula C26H19ClFNO4 and a molecular weight of 463.89 g/mol. Its IUPAC name is 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
PubChem CID91321402
Molecular FormulaC26H19ClFNO4
Molecular Weight463.89 g/mol
Exact Mass463.10
IUPAC Name3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2F)C=CC=N1
InChIInChI=1S/C26H19ClFNO4/c1-33-23-9-6-17(16-4-2-5-18(12-16)25(31)32)13-19(23)15-26(10-3-11-29-26)24(30)21-8-7-20(27)14-22(21)28/h2-14H,15H2,1H3,(H,31,32)
InChIKeyLWFMSZZZWJLNGE-UHFFFAOYSA-N
XLogP5.66
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
CID 91288069
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid
CID 91471022
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 91174043
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
3-(4-chlorophenyl)benzoic acid
CID 2757419

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid (CID 91321402) is 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid is COc1ccc(-c2cccc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2F)C=CC=N1.
What is the InChIKey of 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is LWFMSZZZWJLNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNO4/c1-33-23-9-6-17(16-4-2-5-18(12-16)25(31)32)13-19(23)15-26(10-3-11-29-26)24(30)21-8-7-20(27)14-22(21)28/h2-14H,15H2,1H3,(H,31,32).
What are the key properties of 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 463.89 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 91321402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).