phenyl 4-[(E)-but-1-enyl]benzoate

C17H16O2 — CID 19373818

IUPACphenyl 4-[(E)-but-1-enyl]benzoate
SMILESCC/C=C/c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c1-2-3-7-14-10-12-15(13-11-14)17(18)19-16-8-5-4-6-9-16/h3-13H,2H2,1H3/b7-3+
InChIKeyFVCXUAUWHKXPDS-XVNBXDOJSA-N
MW252.31 g/mol
LogP4.33
Rot. Bonds4

About phenyl 4-[(E)-but-1-enyl]benzoate

phenyl 4-[(E)-but-1-enyl]benzoate (PubChem CID 19373818) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is phenyl 4-[(E)-but-1-enyl]benzoate.

Molecular Properties

Compound Namephenyl 4-[(E)-but-1-enyl]benzoate
PubChem CID19373818
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Namephenyl 4-[(E)-but-1-enyl]benzoate
SMILESCC/C=C/c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c1-2-3-7-14-10-12-15(13-11-14)17(18)19-16-8-5-4-6-9-16/h3-13H,2H2,1H3/b7-3+
InChIKeyFVCXUAUWHKXPDS-XVNBXDOJSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410543
methyl 4-but-1-enylbenzoate
CID 69135322
1-[(E)-but-1-enyl]-4-phenoxybenzene
CID 58787161
but-1-enylbenzene;phenoxybenzene
CID 175609674
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
benzene;but-1-enylbenzene
CID 157481332
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
heptane;phenyl 4-methylbenzoate
CID 174915519
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(E)-but-1-enyl]benzoate?
The IUPAC name of phenyl 4-[(E)-but-1-enyl]benzoate (CID 19373818) is phenyl 4-[(E)-but-1-enyl]benzoate.
What is the SMILES notation for phenyl 4-[(E)-but-1-enyl]benzoate?
The canonical SMILES for phenyl 4-[(E)-but-1-enyl]benzoate is CC/C=C/c1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-[(E)-but-1-enyl]benzoate?
The InChIKey is FVCXUAUWHKXPDS-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-3-7-14-10-12-15(13-11-14)17(18)19-16-8-5-4-6-9-16/h3-13H,2H2,1H3/b7-3+.
What are the key properties of phenyl 4-[(E)-but-1-enyl]benzoate?
phenyl 4-[(E)-but-1-enyl]benzoate has a molecular weight of 252.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(E)-but-1-enyl]benzoate is sourced from PubChem (CID 19373818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).