3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C20H19NO3 — CID 24530646

IUPAC3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCCCC#N)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-23-19-12-6-5-11-17(19)15-18(16-9-3-2-4-10-16)20(22)24-14-8-7-13-21/h2-6,9-12,15H,7-8,14H2,1H3/b18-15+
InChIKeyBUEVXWIDADKQSW-OBGWFSINSA-N
MW321.38 g/mol
LogP4.08
Rot. Bonds7

About 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 24530646) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID24530646
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCCCC#N)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-23-19-12-6-5-11-17(19)15-18(16-9-3-2-4-10-16)20(22)24-14-8-7-13-21/h2-6,9-12,15H,7-8,14H2,1H3/b18-15+
InChIKeyBUEVXWIDADKQSW-OBGWFSINSA-N
XLogP4.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271579
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2437997
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 46675232
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5183155
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 24530646) is 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCCCC#N)c1ccccc1.
What is the InChIKey of 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is BUEVXWIDADKQSW-OBGWFSINSA-N. The full InChI is InChI=1S/C20H19NO3/c1-23-19-12-6-5-11-17(19)15-18(16-9-3-2-4-10-16)20(22)24-14-8-7-13-21/h2-6,9-12,15H,7-8,14H2,1H3/b18-15+.
What are the key properties of 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 24530646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).