(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate

C18H15NO2 — CID 8559782

IUPAC(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCc1ccccc1C#N
InChIInChI=1S/C18H15NO2/c1-14-6-2-3-7-15(14)10-11-18(20)21-13-17-9-5-4-8-16(17)12-19/h2-11H,13H2,1H3/b11-10+
InChIKeyGITUREXVPYWURZ-ZHACJKMWSA-N
MW277.32 g/mol
LogP3.62
Rot. Bonds4

About (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate

(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8559782) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8559782
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCc1ccccc1C#N
InChIInChI=1S/C18H15NO2/c1-14-6-2-3-7-15(14)10-11-18(20)21-13-17-9-5-4-8-16(17)12-19/h2-11H,13H2,1H3/b11-10+
InChIKeyGITUREXVPYWURZ-ZHACJKMWSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.62
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

(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3947532
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate (CID 8559782) is (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is GITUREXVPYWURZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15NO2/c1-14-6-2-3-7-15(14)10-11-18(20)21-13-17-9-5-4-8-16(17)12-19/h2-11H,13H2,1H3/b11-10+.
What are the key properties of (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate?
(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).