5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid

C29H25ClFNO4 — CID 91592165

IUPAC5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
SMILESCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2F)C=CC=N1
InChIInChI=1S/C29H25ClFNO4/c1-3-13-36-26-10-7-19(20-6-5-18(2)24(15-20)28(34)35)14-21(26)17-29(11-4-12-32-29)27(33)23-9-8-22(30)16-25(23)31/h4-12,14-16H,3,13,17H2,1-2H3,(H,34,35)
InChIKeyVAJDELIOGONCOQ-UHFFFAOYSA-N
MW505.97 g/mol
LogP6.75
Rot. Bonds9

About 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid

5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid (PubChem CID 91592165) has the molecular formula C29H25ClFNO4 and a molecular weight of 505.97 g/mol. Its IUPAC name is 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
PubChem CID91592165
Molecular FormulaC29H25ClFNO4
Molecular Weight505.97 g/mol
Exact Mass505.15
IUPAC Name5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
SMILESCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2F)C=CC=N1
InChIInChI=1S/C29H25ClFNO4/c1-3-13-36-26-10-7-19(20-6-5-18(2)24(15-20)28(34)35)14-21(26)17-29(11-4-12-32-29)27(33)23-9-8-22(30)16-25(23)31/h4-12,14-16H,3,13,17H2,1-2H3,(H,34,35)
InChIKeyVAJDELIOGONCOQ-UHFFFAOYSA-N
XLogP6.75
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91321402
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
CID 69110744
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid?
The IUPAC name of 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid (CID 91592165) is 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid is CCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2F)C=CC=N1.
What is the InChIKey of 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid?
The InChIKey is VAJDELIOGONCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFNO4/c1-3-13-36-26-10-7-19(20-6-5-18(2)24(15-20)28(34)35)14-21(26)17-29(11-4-12-32-29)27(33)23-9-8-22(30)16-25(23)31/h4-12,14-16H,3,13,17H2,1-2H3,(H,34,35).
What are the key properties of 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid?
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid has a molecular weight of 505.97 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid is sourced from PubChem (CID 91592165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).