2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid

C23H25NO3 — CID 10690088

IUPAC2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CC(C)(C)C/C1=C\C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25NO3/c1-16(22(26)27)24-15-23(2,3)14-20(24)13-21(25)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,16H,14-15H2,1-3H3,(H,26,27)/b20-13+
InChIKeyVXEOCFNCRAZRHJ-DEDYPNTBSA-N
MW363.46 g/mol
LogP4.63
Rot. Bonds5

About 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid

2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid (PubChem CID 10690088) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid
PubChem CID10690088
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CC(C)(C)C/C1=C\C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25NO3/c1-16(22(26)27)24-15-23(2,3)14-20(24)13-21(25)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,16H,14-15H2,1-3H3,(H,26,27)/b20-13+
InChIKeyVXEOCFNCRAZRHJ-DEDYPNTBSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid
CID 10565216
2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid
CID 10493524
2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid
CID 10613283
(2E)-1-phenyl-2-[1,4,6-trimethyl-4-[(2E)-1,4,6-trimethyl-2-phenacylidene-3H-pyridin-4-yl]-3H-pyridin-2-ylidene]ethanone
CID 5369807
1-(4-phenylphenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 1322238
2-(1-methyl-3,4-dihydroquinolin-2-ylidene)-1-phenylethanone
CID 154269725
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
(Z)-3-[hydroxy(methyl)amino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 10060825
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
3-morpholin-4-yl-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917217
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
CID 22500666

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid (CID 10690088) is 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid is CC(C(=O)O)N1CC(C)(C)C/C1=C\C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid?
The InChIKey is VXEOCFNCRAZRHJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16(22(26)27)24-15-23(2,3)14-20(24)13-21(25)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,16H,14-15H2,1-3H3,(H,26,27)/b20-13+.
What are the key properties of 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid?
2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 10690088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).