(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide

C28H29NO3 — CID 102401683

IUPAC(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)CCC(=O)/C=C/Cc2ccccc2)cc1
InChIInChI=1S/C28H29NO3/c1-32-27-18-15-25(16-19-27)22-29(21-24-11-6-3-7-12-24)28(31)20-17-26(30)14-8-13-23-9-4-2-5-10-23/h2-12,14-16,18-19H,13,17,20-22H2,1H3/b14-8+
InChIKeyICZSQYIZLMWXRI-RIYZIHGNSA-N
MW427.54 g/mol
LogP5.37
Rot. Bonds11

About (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide

(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide (PubChem CID 102401683) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide
PubChem CID102401683
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)CCC(=O)/C=C/Cc2ccccc2)cc1
InChIInChI=1S/C28H29NO3/c1-32-27-18-15-25(16-19-27)22-29(21-24-11-6-3-7-12-24)28(31)20-17-26(30)14-8-13-23-9-4-2-5-10-23/h2-12,14-16,18-19H,13,17,20-22H2,1H3/b14-8+
InChIKeyICZSQYIZLMWXRI-RIYZIHGNSA-N
XLogP5.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methoxyphenyl)but-2-enoic acid
CID 67215752
4-(4-methoxyphenyl)but-2-enoic acid
CID 57252854
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 166069435
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide?
The IUPAC name of (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide (CID 102401683) is (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide?
The canonical SMILES for (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide is COc1ccc(CN(Cc2ccccc2)C(=O)CCC(=O)/C=C/Cc2ccccc2)cc1.
What is the InChIKey of (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide?
The InChIKey is ICZSQYIZLMWXRI-RIYZIHGNSA-N. The full InChI is InChI=1S/C28H29NO3/c1-32-27-18-15-25(16-19-27)22-29(21-24-11-6-3-7-12-24)28(31)20-17-26(30)14-8-13-23-9-4-2-5-10-23/h2-12,14-16,18-19H,13,17,20-22H2,1H3/b14-8+.
What are the key properties of (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide?
(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide has a molecular weight of 427.54 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide is sourced from PubChem (CID 102401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).