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

C29H26ClNO5 — CID 91503704

IUPAC3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1
InChIInChI=1S/C29H26ClNO5/c1-18(2)36-23-9-10-24(25(30)16-23)27(32)29(12-5-13-31-29)17-22-15-20(8-11-26(22)35-3)19-6-4-7-21(14-19)28(33)34/h4-16,18H,17H2,1-3H3,(H,33,34)
InChIKeyUCZZJFVOTKNSHF-UHFFFAOYSA-N
MW503.98 g/mol
LogP6.31
Rot. Bonds9

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

3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid (PubChem CID 91503704) has the molecular formula C29H26ClNO5 and a molecular weight of 503.98 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
PubChem CID91503704
Molecular FormulaC29H26ClNO5
Molecular Weight503.98 g/mol
Exact Mass503.15
IUPAC Name3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1
InChIInChI=1S/C29H26ClNO5/c1-18(2)36-23-9-10-24(25(30)16-23)27(32)29(12-5-13-31-29)17-22-15-20(8-11-26(22)35-3)19-6-4-7-21(14-19)28(33)34/h4-16,18H,17H2,1-3H3,(H,33,34)
InChIKeyUCZZJFVOTKNSHF-UHFFFAOYSA-N
XLogP6.31
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 56.31
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]-5-fluorobenzoic acid
CID 91288069
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
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]phenyl]benzoic acid
CID 91471022
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 91174043
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid (CID 91503704) is 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid is COc1ccc(-c2cccc(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]benzoic acid?
The InChIKey is UCZZJFVOTKNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO5/c1-18(2)36-23-9-10-24(25(30)16-23)27(32)29(12-5-13-31-29)17-22-15-20(8-11-26(22)35-3)19-6-4-7-21(14-19)28(33)34/h4-16,18H,17H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid?
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 503.98 g/mol, XLogP of 6.31, 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]benzoic acid is sourced from PubChem (CID 91503704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).