2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid

C24H23NO2 — CID 69434874

IUPAC2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid
SMILESCC(=CCC(c1ccccc1)N(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C24H23NO2/c1-19(24(26)27)17-18-23(20-11-5-2-6-12-20)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23H,18H2,1H3,(H,26,27)
InChIKeyNQMWSSIHDNYSIZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.99
Rot. Bonds7

About 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid

2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid (PubChem CID 69434874) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid
PubChem CID69434874
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid
SMILESCC(=CCC(c1ccccc1)N(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C24H23NO2/c1-19(24(26)27)17-18-23(20-11-5-2-6-12-20)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23H,18H2,1H3,(H,26,27)
InChIKeyNQMWSSIHDNYSIZ-UHFFFAOYSA-N
XLogP5.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(N-phenylanilino)pent-2-enoic acid
CID 56984186
(E)-2,5-dimethyl-6-phenylhex-2-enoic acid
CID 67879013
2-methyl-4-(1-phenylethoxy)but-2-enoic acid
CID 77074877
1,1-bis(N-phenylanilino)propan-2-one
CID 141093268
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77075793
5,5-bis(ethylamino)-2-methylpent-2-enoic acid
CID 91263561
4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid
CID 77075082
(E)-5-hydroxy-2-methyl-6-(2-phenylphenyl)hex-2-enoic acid
CID 70116548
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid (CID 69434874) is 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid is CC(=CCC(c1ccccc1)N(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid?
The InChIKey is NQMWSSIHDNYSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-19(24(26)27)17-18-23(20-11-5-2-6-12-20)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23H,18H2,1H3,(H,26,27).
What are the key properties of 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid?
2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid has a molecular weight of 357.45 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid is sourced from PubChem (CID 69434874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).