3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid

C20H16Cl2N2O3 — CID 1255522

IUPAC3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c21-14-6-9-16(17(22)12-14)20(27)23-24-15(8-11-19(25)26)7-10-18(24)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,23,27)(H,25,26)
InChIKeyDBVJEENQMOBKRS-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.86
Rot. Bonds6

About 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid

3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 1255522) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID1255522
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c21-14-6-9-16(17(22)12-14)20(27)23-24-15(8-11-19(25)26)7-10-18(24)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,23,27)(H,25,26)
InChIKeyDBVJEENQMOBKRS-UHFFFAOYSA-N
XLogP4.86
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid
CID 1317354
2,4-dichloro-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 108570885
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
CID 3949350
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
CID 1016317
4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139
2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]benzoic acid
CID 1010177
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
2,4-dichloro-N'-(2-methyl-6-phenylpyrimidin-4-yl)benzohydrazide
CID 2257109
2-phenoxyethyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843771
4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxo-N-phenylbutanamide
CID 3140696

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid (CID 1255522) is 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is DBVJEENQMOBKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-14-6-9-16(17(22)12-14)20(27)23-24-15(8-11-19(25)26)7-10-18(24)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,23,27)(H,25,26).
What are the key properties of 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 403.27 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorobenzoyl)amino]-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1255522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).