4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid

C27H24ClNO5S — CID 91408171

IUPAC4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)C2(Cc3cc(-c4csc(C(=O)O)c4)ccc3OC)C=CC=N2)c(Cl)c1
InChIInChI=1S/C27H24ClNO5S/c1-3-11-34-20-6-7-21(22(28)14-20)25(30)27(9-4-10-29-27)15-18-12-17(5-8-23(18)33-2)19-13-24(26(31)32)35-16-19/h4-10,12-14,16H,3,11,15H2,1-2H3,(H,31,32)
InChIKeyKLIWDHMDNDQDIM-UHFFFAOYSA-N
MW510.01 g/mol
LogP6.37
Rot. Bonds10

About 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid

4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid (PubChem CID 91408171) has the molecular formula C27H24ClNO5S and a molecular weight of 510.01 g/mol. Its IUPAC name is 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
PubChem CID91408171
Molecular FormulaC27H24ClNO5S
Molecular Weight510.01 g/mol
Exact Mass509.11
IUPAC Name4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)C2(Cc3cc(-c4csc(C(=O)O)c4)ccc3OC)C=CC=N2)c(Cl)c1
InChIInChI=1S/C27H24ClNO5S/c1-3-11-34-20-6-7-21(22(28)14-20)25(30)27(9-4-10-29-27)15-18-12-17(5-8-23(18)33-2)19-13-24(26(31)32)35-16-19/h4-10,12-14,16H,3,11,15H2,1-2H3,(H,31,32)
InChIKeyKLIWDHMDNDQDIM-UHFFFAOYSA-N
XLogP6.37
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
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-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-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91321402
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid (CID 91408171) is 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid is CCCOc1ccc(C(=O)C2(Cc3cc(-c4csc(C(=O)O)c4)ccc3OC)C=CC=N2)c(Cl)c1.
What is the InChIKey of 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
The InChIKey is KLIWDHMDNDQDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO5S/c1-3-11-34-20-6-7-21(22(28)14-20)25(30)27(9-4-10-29-27)15-18-12-17(5-8-23(18)33-2)19-13-24(26(31)32)35-16-19/h4-10,12-14,16H,3,11,15H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 510.01 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91408171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).