acetonitrile;benzyl 3-phenylprop-2-enoate

C18H17NO2 — CID 174428779

IUPACacetonitrile;benzyl 3-phenylprop-2-enoate
SMILESCC#N.O=C(C=Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H14O2.C2H3N/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15;1-2-3/h1-12H,13H2;1H3
InChIKeyLNQVLOZSCFXDLN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.97
Rot. Bonds4

About acetonitrile;benzyl 3-phenylprop-2-enoate

acetonitrile;benzyl 3-phenylprop-2-enoate (PubChem CID 174428779) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is acetonitrile;benzyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Nameacetonitrile;benzyl 3-phenylprop-2-enoate
PubChem CID174428779
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameacetonitrile;benzyl 3-phenylprop-2-enoate
SMILESCC#N.O=C(C=Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H14O2.C2H3N/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15;1-2-3/h1-12H,13H2;1H3
InChIKeyLNQVLOZSCFXDLN-UHFFFAOYSA-N
XLogP3.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.97
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

benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
CID 131878214
benzyl (E)-but-2-enoate
CID 5356259
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzyl 3-phenylprop-2-enoate?
The IUPAC name of acetonitrile;benzyl 3-phenylprop-2-enoate (CID 174428779) is acetonitrile;benzyl 3-phenylprop-2-enoate.
What is the SMILES notation for acetonitrile;benzyl 3-phenylprop-2-enoate?
The canonical SMILES for acetonitrile;benzyl 3-phenylprop-2-enoate is CC#N.O=C(C=Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of acetonitrile;benzyl 3-phenylprop-2-enoate?
The InChIKey is LNQVLOZSCFXDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.C2H3N/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15;1-2-3/h1-12H,13H2;1H3.
What are the key properties of acetonitrile;benzyl 3-phenylprop-2-enoate?
acetonitrile;benzyl 3-phenylprop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzyl 3-phenylprop-2-enoate is sourced from PubChem (CID 174428779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).