4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid

C14H14N2O3 — CID 110471076

IUPAC4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C14H14N2O3/c17-13(7-8-14(18)19)15-11-3-5-12(6-4-11)16-9-1-2-10-16/h1-6,9-10H,7-8H2,(H,15,17)(H,18,19)
InChIKeyVCCFQJKWBMXZNO-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.28
Rot. Bonds5

About 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid

4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid (PubChem CID 110471076) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
PubChem CID110471076
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C14H14N2O3/c17-13(7-8-14(18)19)15-11-3-5-12(6-4-11)16-9-1-2-10-16/h1-6,9-10H,7-8H2,(H,15,17)(H,18,19)
InChIKeyVCCFQJKWBMXZNO-UHFFFAOYSA-N
XLogP2.28
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
3-methyl-N-(4-pyrrol-1-ylphenyl)butanamide
CID 110726327
2-cyano-N-(4-pyrrol-1-ylphenyl)acetamide
CID 110470122
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid
CID 108886670
2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 60933846
3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid
CID 91953110
methyl N-(4-pyrrol-1-ylphenyl)carbamate
CID 110726346
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate
CID 138657696

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid?
The IUPAC name of 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid (CID 110471076) is 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid is O=C(O)CCC(=O)Nc1ccc(-n2cccc2)cc1.
What is the InChIKey of 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid?
The InChIKey is VCCFQJKWBMXZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13(7-8-14(18)19)15-11-3-5-12(6-4-11)16-9-1-2-10-16/h1-6,9-10H,7-8H2,(H,15,17)(H,18,19).
What are the key properties of 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid?
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid is sourced from PubChem (CID 110471076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).