3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid

C29H25ClFNO5 — CID 91288069

IUPAC3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
SMILESCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1
InChIInChI=1S/C29H25ClFNO5/c1-17(2)37-23-6-7-24(25(30)15-23)27(33)29(9-4-10-32-29)16-21-11-18(5-8-26(21)36-3)19-12-20(28(34)35)14-22(31)13-19/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyGREYLWNIRWIQCH-UHFFFAOYSA-N
MW521.97 g/mol
LogP6.44
Rot. Bonds9

About 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid

3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid (PubChem CID 91288069) has the molecular formula C29H25ClFNO5 and a molecular weight of 521.97 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
PubChem CID91288069
Molecular FormulaC29H25ClFNO5
Molecular Weight521.97 g/mol
Exact Mass521.14
IUPAC Name3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
SMILESCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1
InChIInChI=1S/C29H25ClFNO5/c1-17(2)37-23-6-7-24(25(30)15-23)27(33)29(9-4-10-32-29)16-21-11-18(5-8-26(21)36-3)19-12-20(28(34)35)14-22(31)13-19/h4-15,17H,16H2,1-3H3,(H,34,35)
InChIKeyGREYLWNIRWIQCH-UHFFFAOYSA-N
XLogP6.44
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
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
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53228476
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]phenyl]benzoic acid
CID 91471022

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid (CID 91288069) is 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid is COc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1.
What is the InChIKey of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid?
The InChIKey is GREYLWNIRWIQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFNO5/c1-17(2)37-23-6-7-24(25(30)15-23)27(33)29(9-4-10-32-29)16-21-11-18(5-8-26(21)36-3)19-12-20(28(34)35)14-22(31)13-19/h4-15,17H,16H2,1-3H3,(H,34,35).
What are the key properties of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid?
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid has a molecular weight of 521.97 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 91288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).