methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate

C25H27NO3 — CID 11176759

IUPACmethyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate
SMILESCC=C=CC(Cc1ccccc1)(C(=O)OC)N(C/C=C/C)C(=O)c1ccccc1
InChIInChI=1S/C25H27NO3/c1-4-6-18-25(24(28)29-3,20-21-14-10-8-11-15-21)26(19-7-5-2)23(27)22-16-12-9-13-17-22/h4-5,7-18H,19-20H2,1-3H3/b7-5+
InChIKeyKUMFFYMXIWHBCD-FNORWQNLSA-N
MW389.50 g/mol
LogP4.59
Rot. Bonds8

About methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate

methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate (PubChem CID 11176759) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate
PubChem CID11176759
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namemethyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate
SMILESCC=C=CC(Cc1ccccc1)(C(=O)OC)N(C/C=C/C)C(=O)c1ccccc1
InChIInChI=1S/C25H27NO3/c1-4-6-18-25(24(28)29-3,20-21-14-10-8-11-15-21)26(19-7-5-2)23(27)22-16-12-9-13-17-22/h4-5,7-18H,19-20H2,1-3H3/b7-5+
InChIKeyKUMFFYMXIWHBCD-FNORWQNLSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Npc171139
CID 9832120
Benzoyl-L-phenylalanine
CID 97370
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
Cyclohexyl (benzoylamino)acetate
CID 672410
N-benzoyl-phenylalanine methyl ester
CID 569674
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
N-Benzoyl-DL-phenylalanine
CID 273362
2-Phenyl-2-(phenylformamido)acetic acid
CID 4422109
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 4333683
(4''-{[(2-Dibutylamino-ethyl)-(4-pentyl-benzoyl)-amino]-methyl}-biphenyl-4-yl)-acetic acid methyl ester
CID 11376724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate?
The IUPAC name of methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate (CID 11176759) is methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate.
What is the SMILES notation for methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate?
The canonical SMILES for methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate is CC=C=CC(Cc1ccccc1)(C(=O)OC)N(C/C=C/C)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate?
The InChIKey is KUMFFYMXIWHBCD-FNORWQNLSA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-6-18-25(24(28)29-3,20-21-14-10-8-11-15-21)26(19-7-5-2)23(27)22-16-12-9-13-17-22/h4-5,7-18H,19-20H2,1-3H3/b7-5+.
What are the key properties of methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate?
methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate has a molecular weight of 389.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzoyl-[(E)-but-2-enyl]amino]-2-benzylhexa-3,4-dienoate is sourced from PubChem (CID 11176759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).