N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide

C27H35NO3 — CID 134997628

IUPACN-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide
SMILESCCCCCCCCC/C(NC(=O)c1ccccc1)=C(\OCc1ccccc1)C(C)=O
InChIInChI=1S/C27H35NO3/c1-3-4-5-6-7-8-15-20-25(28-27(30)24-18-13-10-14-19-24)26(22(2)29)31-21-23-16-11-9-12-17-23/h9-14,16-19H,3-8,15,20-21H2,1-2H3,(H,28,30)/b26-25+
InChIKeyKXFGGXVLUPCJMT-OCEACIFDSA-N
MW421.58 g/mol
LogP6.57
Rot. Bonds14

About N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide

N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide (PubChem CID 134997628) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide
PubChem CID134997628
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC NameN-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide
SMILESCCCCCCCCC/C(NC(=O)c1ccccc1)=C(\OCc1ccccc1)C(C)=O
InChIInChI=1S/C27H35NO3/c1-3-4-5-6-7-8-15-20-25(28-27(30)24-18-13-10-14-19-24)26(22(2)29)31-21-23-16-11-9-12-17-23/h9-14,16-19H,3-8,15,20-21H2,1-2H3,(H,28,30)/b26-25+
InChIKeyKXFGGXVLUPCJMT-OCEACIFDSA-N
XLogP6.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2763609
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N-[4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 164613614
N-(4-methyl-2-oxo-6-phenyl-2H-pyran-3-yl)benzenecarboxamide
CID 391942
N-[4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 164614791
N-[4-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)butyl]-2-phenylacetamide
CID 164616406
2,2,2-trifluoro-N-[(E)-3-oxo-1-phenyl-2-phenylmethoxybut-1-enyl]acetamide
CID 101474520
Ethyl 4-[4-(tert-butylcarbamoyl)phenyl]benzoate
CID 89947484
(Z)-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethoxy]-4-methyl-N-phenylpent-2-enamide
CID 44540573
3-[2-(4-fluorophenyl)-2-oxo-1-phenylethoxy]-4-methyl-N-phenylpent-2-enamide
CID 66766447
3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one
CID 118024105
N-[(1,6-dimethyl-4-oxo-3-phenylmethoxy-2-pyridinyl)methyl]-4-fluorobenzamide
CID 123128943

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide?
The IUPAC name of N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide (CID 134997628) is N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide.
What is the SMILES notation for N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide?
The canonical SMILES for N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide is CCCCCCCCC/C(NC(=O)c1ccccc1)=C(\OCc1ccccc1)C(C)=O.
What is the InChIKey of N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide?
The InChIKey is KXFGGXVLUPCJMT-OCEACIFDSA-N. The full InChI is InChI=1S/C27H35NO3/c1-3-4-5-6-7-8-15-20-25(28-27(30)24-18-13-10-14-19-24)26(22(2)29)31-21-23-16-11-9-12-17-23/h9-14,16-19H,3-8,15,20-21H2,1-2H3,(H,28,30)/b26-25+.
What are the key properties of N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide?
N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide has a molecular weight of 421.58 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-oxo-3-phenylmethoxytridec-3-en-4-yl]benzamide is sourced from PubChem (CID 134997628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).