(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate

C18H15NO2 — CID 3898761

IUPAC(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H15NO2/c1-14-2-4-15(5-3-14)10-11-18(20)21-13-17-8-6-16(12-19)7-9-17/h2-11H,13H2,1H3
InChIKeyHGMKDGGJWROLIR-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.62
Rot. Bonds4

About (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate

(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate (PubChem CID 3898761) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
PubChem CID3898761
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H15NO2/c1-14-2-4-15(5-3-14)10-11-18(20)21-13-17-8-6-16(12-19)7-9-17/h2-11H,13H2,1H3
InChIKeyHGMKDGGJWROLIR-UHFFFAOYSA-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

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8956454
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613119
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6055047
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7574735
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
propan-2-yl 3-(4-cyanophenyl)prop-2-enoate
CID 112722924
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate (CID 3898761) is (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is HGMKDGGJWROLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-14-2-4-15(5-3-14)10-11-18(20)21-13-17-8-6-16(12-19)7-9-17/h2-11H,13H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate?
(4-cyanophenyl)methyl 3-(4-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 (4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 3898761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).