2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid

C30H28ClNO5 — CID 91174043

IUPAC2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc(C(C)C(=O)O)c2)cc1CC1(C(=O)OCCc2cccc(Cl)c2)C=CC=N1
InChIInChI=1S/C30H28ClNO5/c1-20(28(33)34)22-7-4-8-23(17-22)24-10-11-27(36-2)25(18-24)19-30(13-5-14-32-30)29(35)37-15-12-21-6-3-9-26(31)16-21/h3-11,13-14,16-18,20H,12,15,19H2,1-2H3,(H,33,34)
InChIKeyYMTQXQLBPWUGLZ-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.91
Rot. Bonds10

About 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid

2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid (PubChem CID 91174043) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid
PubChem CID91174043
Molecular FormulaC30H28ClNO5
Molecular Weight518.01 g/mol
Exact Mass517.17
IUPAC Name2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc(C(C)C(=O)O)c2)cc1CC1(C(=O)OCCc2cccc(Cl)c2)C=CC=N1
InChIInChI=1S/C30H28ClNO5/c1-20(28(33)34)22-7-4-8-23(17-22)24-10-11-27(36-2)25(18-24)19-30(13-5-14-32-30)29(35)37-15-12-21-6-3-9-26(31)16-21/h3-11,13-14,16-18,20H,12,15,19H2,1-2H3,(H,33,34)
InChIKeyYMTQXQLBPWUGLZ-UHFFFAOYSA-N
XLogP5.91
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91321402
(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
CID 66513682
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
2-[3-(2-fluoro-3-methoxyphenyl)phenyl]propanoic acid
CID 176514362
4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
CID 116606295
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
[3-(3-chlorophenyl)-4-methoxyphenyl]methyl hydrogen carbonate
CID 141248604
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
2-(3-chlorophenyl)ethyl 2,2,2-trifluoroacetate
CID 91482736

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid (CID 91174043) is 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid is COc1ccc(-c2cccc(C(C)C(=O)O)c2)cc1CC1(C(=O)OCCc2cccc(Cl)c2)C=CC=N1.
What is the InChIKey of 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid?
The InChIKey is YMTQXQLBPWUGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c1-20(28(33)34)22-7-4-8-23(17-22)24-10-11-27(36-2)25(18-24)19-30(13-5-14-32-30)29(35)37-15-12-21-6-3-9-26(31)16-21/h3-11,13-14,16-18,20H,12,15,19H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid?
2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid has a molecular weight of 518.01 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-[2-(3-chlorophenyl)ethoxycarbonyl]pyrrol-2-yl]methyl]-4-methoxyphenyl]phenyl]propanoic acid is sourced from PubChem (CID 91174043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).