3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid

C36H31NO5 — CID 142910992

IUPAC3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid
SMILESCC1(c2ccc(C(=O)CC(C(=O)c3ccc(-c4ccccc4)cc3)c3ccc(C(=O)NCCC(=O)O)cc3)cc2)C=C1
InChIInChI=1S/C36H31NO5/c1-36(20-21-36)30-17-15-27(16-18-30)32(38)23-31(26-9-13-29(14-10-26)35(42)37-22-19-33(39)40)34(41)28-11-7-25(8-12-28)24-5-3-2-4-6-24/h2-18,20-21,31H,19,22-23H2,1H3,(H,37,42)(H,39,40)
InChIKeyBHNQPFXFIWNVEH-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.63
Rot. Bonds12

About 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 142910992) has the molecular formula C36H31NO5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid
PubChem CID142910992
Molecular FormulaC36H31NO5
Molecular Weight557.65 g/mol
Exact Mass557.22
IUPAC Name3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid
SMILESCC1(c2ccc(C(=O)CC(C(=O)c3ccc(-c4ccccc4)cc3)c3ccc(C(=O)NCCC(=O)O)cc3)cc2)C=C1
InChIInChI=1S/C36H31NO5/c1-36(20-21-36)30-17-15-27(16-18-30)32(38)23-31(26-9-13-29(14-10-26)35(42)37-22-19-33(39)40)34(41)28-11-7-25(8-12-28)24-5-3-2-4-6-24/h2-18,20-21,31H,19,22-23H2,1H3,(H,37,42)(H,39,40)
InChIKeyBHNQPFXFIWNVEH-UHFFFAOYSA-N
XLogP6.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
CID 67765425
3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid
CID 23508894
3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
CID 147122319
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742384
3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 67482995
3-[[4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67015647
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
N-butyl-4-phenylbenzamide
CID 3637649
(3S)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propan-1-one
CID 102595151
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
CID 59125594

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid (CID 142910992) is 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid is CC1(c2ccc(C(=O)CC(C(=O)c3ccc(-c4ccccc4)cc3)c3ccc(C(=O)NCCC(=O)O)cc3)cc2)C=C1.
What is the InChIKey of 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is BHNQPFXFIWNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO5/c1-36(20-21-36)30-17-15-27(16-18-30)32(38)23-31(26-9-13-29(14-10-26)35(42)37-22-19-33(39)40)34(41)28-11-7-25(8-12-28)24-5-3-2-4-6-24/h2-18,20-21,31H,19,22-23H2,1H3,(H,37,42)(H,39,40).
What are the key properties of 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 557.65 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142910992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).