methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate

C28H29NO3 — CID 164898993

IUPACmethyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/[C@H](C)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-20-9-15-24(16-10-20)26(27(30)29-19-23-7-5-4-6-8-23)21(2)11-12-22-13-17-25(18-14-22)28(31)32-3/h4-18,21,26H,19H2,1-3H3,(H,29,30)/b12-11+/t21-,26-/m0/s1
InChIKeySBGLBTWXTHTNND-ANKORSNISA-N
MW427.54 g/mol
LogP5.53
Rot. Bonds8

About methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate

methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate (PubChem CID 164898993) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
PubChem CID164898993
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Namemethyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/[C@H](C)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-20-9-15-24(16-10-20)26(27(30)29-19-23-7-5-4-6-8-23)21(2)11-12-22-13-17-25(18-14-22)28(31)32-3/h4-18,21,26H,19H2,1-3H3,(H,29,30)/b12-11+/t21-,26-/m0/s1
InChIKeySBGLBTWXTHTNND-ANKORSNISA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
CID 164899001
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 24558109
(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide
CID 164898975
(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide
CID 164579293
methyl (2S)-2-[[(E,2S,3S)-3-methyl-2-(4-methylphenyl)-5-phenylpent-4-enyl]amino]-3-phenylpropanoate
CID 175776217
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
CID 11221025
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
(E,2R,3S)-N-benzyl-3-methyl-5-phenyl-2-phenylsulfanylpent-4-enamide
CID 164898997

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate (CID 164898993) is methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate is COC(=O)c1ccc(/C=C/[C@H](C)[C@H](C(=O)NCc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate?
The InChIKey is SBGLBTWXTHTNND-ANKORSNISA-N. The full InChI is InChI=1S/C28H29NO3/c1-20-9-15-24(16-10-20)26(27(30)29-19-23-7-5-4-6-8-23)21(2)11-12-22-13-17-25(18-14-22)28(31)32-3/h4-18,21,26H,19H2,1-3H3,(H,29,30)/b12-11+/t21-,26-/m0/s1.
What are the key properties of methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate?
methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate has a molecular weight of 427.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate is sourced from PubChem (CID 164898993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).