ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate

C31H29NO2 — CID 46863005

IUPACethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate
SMILESCCOC(=O)/C(=C(/c1ccccc1)N(c1ccc(C)cc1)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-4-34-31(33)29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)32(27-19-15-23(2)16-20-27)28-21-17-24(3)18-22-28/h5-22H,4H2,1-3H3/b30-29-
InChIKeyBWMYJTARWRZTAC-FLWNBWAVSA-N
MW447.58 g/mol
LogP7.57
Rot. Bonds7

About ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate

ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate (PubChem CID 46863005) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate
PubChem CID46863005
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Nameethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate
SMILESCCOC(=O)/C(=C(/c1ccccc1)N(c1ccc(C)cc1)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-4-34-31(33)29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)32(27-19-15-23(2)16-20-27)28-21-17-24(3)18-22-28/h5-22H,4H2,1-3H3/b30-29-
InChIKeyBWMYJTARWRZTAC-FLWNBWAVSA-N
XLogP7.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(diphenylamino)benzoate
CID 5110567
ethyl (2S,6R)-4-anilino-1,2,6-triphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135723
Ethyl 1,2,6-triphenyl-4-(phenylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 12574259
methyl (2S,6R)-4-anilino-1,2,6-triphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101521169
ethyl (2S,6R)-4-(4-methylanilino)-1-(4-methylphenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101562529
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
Benzenepropanoic acid, 4-(diphenylamino)-, methyl ester
CID 117082
Dimethyl 6-oxo-1,2,5-triphenyl-1,6-dihydro-3,4-pyridinedicarboxylate
CID 363097
ethyl 4-[(Z)-(2-oxo-1,5-diphenylpyrrol-3-ylidene)methyl]benzoate
CID 1723306
ethyl 4-[(Z)-[1-(4-methylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 1723310
Methyl 1,2,6-triphenyl-4-(phenylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 44564314
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate (CID 46863005) is ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate is CCOC(=O)/C(=C(/c1ccccc1)N(c1ccc(C)cc1)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate?
The InChIKey is BWMYJTARWRZTAC-FLWNBWAVSA-N. The full InChI is InChI=1S/C31H29NO2/c1-4-34-31(33)29(25-11-7-5-8-12-25)30(26-13-9-6-10-14-26)32(27-19-15-23(2)16-20-27)28-21-17-24(3)18-22-28/h5-22H,4H2,1-3H3/b30-29-.
What are the key properties of ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate?
ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate has a molecular weight of 447.58 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate is sourced from PubChem (CID 46863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).