[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate

C18H17NO3 — CID 7981070

IUPAC[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-6-17(20)22-13-14-9-11-15(12-10-14)18(21)19-16-7-4-3-5-8-16/h2-12H,13H2,1H3,(H,19,21)/b6-2+
InChIKeyUBJAFKRXZAXCDR-QHHAFSJGSA-N
MW295.34 g/mol
LogP3.56
Rot. Bonds5

About [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate

[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate (PubChem CID 7981070) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
PubChem CID7981070
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-6-17(20)22-13-14-9-11-15(12-10-14)18(21)19-16-7-4-3-5-8-16/h2-12H,13H2,1H3,(H,19,21)/b6-2+
InChIKeyUBJAFKRXZAXCDR-QHHAFSJGSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
[4-(phenylcarbamoyl)phenyl]methyl 2-methyl-2-phenylpropanoate
CID 7984589
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
propan-2-yl 4-[(4-benzamidobenzoyl)oxymethyl]benzoate
CID 2199290
[4-(phenylcarbamoyl)phenyl]methyl 2-(3-methylphenoxy)acetate
CID 7853389
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
[4-(phenylcarbamoyl)phenyl]methyl 2-(4-ethoxyphenyl)acetate
CID 18226760
[4-(phenylcarbamoyl)phenyl]methyl 4-phenoxybutanoate
CID 7185731
[4-(phenylcarbamoyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 8634406

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate (CID 7981070) is [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate is C/C=C/C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate?
The InChIKey is UBJAFKRXZAXCDR-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-6-17(20)22-13-14-9-11-15(12-10-14)18(21)19-16-7-4-3-5-8-16/h2-12H,13H2,1H3,(H,19,21)/b6-2+.
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate?
[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate is sourced from PubChem (CID 7981070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).