4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid

C22H21NO3 — CID 909950

IUPAC4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid
SMILESCc1ccc(C2=CC(=C(CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C22H21NO3/c1-14-3-7-16(8-4-14)18(11-12-21(24)25)19-13-20(23-22(19)26)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyABSIBCLQUQBAGW-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.09
Rot. Bonds5

About 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid

4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid (PubChem CID 909950) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid
PubChem CID909950
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid
SMILESCc1ccc(C2=CC(=C(CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C22H21NO3/c1-14-3-7-16(8-4-14)18(11-12-21(24)25)19-13-20(23-22(19)26)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyABSIBCLQUQBAGW-UHFFFAOYSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dodecanedioic acid;1,4-xylene
CID 66586315
2-[5-(4-fluorophenyl)-2-oxo-1H-pyrrol-3-ylidene]propanedinitrile
CID 177256563
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-[3-fluoro-4-(4-methylphenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 85069221
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
hexanoic acid;1,4-xylene
CID 23205671
10-(4-methylphenyl)decanoic acid
CID 54262490
carbonic acid;1,4-xylene
CID 89415214

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid (CID 909950) is 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid is Cc1ccc(C2=CC(=C(CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid?
The InChIKey is ABSIBCLQUQBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-14-3-7-16(8-4-14)18(11-12-21(24)25)19-13-20(23-22(19)26)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid?
4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-[5-(4-methylphenyl)-2-oxo-1H-pyrrol-3-ylidene]butanoic acid is sourced from PubChem (CID 909950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).