2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate

C24H27NO2 — CID 140966918

IUPAC2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(=C\c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C24H27NO2/c1-3-5-10-19(4-2)18-27-24(26)23(16-20-11-7-6-8-12-20)22-14-9-13-21(15-22)17-25/h6-9,11-16,19H,3-5,10,18H2,1-2H3/b23-16-
InChIKeyPWDDQRGTXBREOH-KQWNVCNZSA-N
MW361.49 g/mol
LogP5.86
Rot. Bonds9

About 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate

2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate (PubChem CID 140966918) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate
PubChem CID140966918
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(=C\c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C24H27NO2/c1-3-5-10-19(4-2)18-27-24(26)23(16-20-11-7-6-8-12-20)22-14-9-13-21(15-22)17-25/h6-9,11-16,19H,3-5,10,18H2,1-2H3/b23-16-
InChIKeyPWDDQRGTXBREOH-KQWNVCNZSA-N
XLogP5.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
(E)-2-(3-cyanophenyl)-3-phenylprop-2-enamide
CID 124561936
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate?
The IUPAC name of 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate (CID 140966918) is 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate is CCCCC(CC)COC(=O)/C(=C\c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate?
The InChIKey is PWDDQRGTXBREOH-KQWNVCNZSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-10-19(4-2)18-27-24(26)23(16-20-11-7-6-8-12-20)22-14-9-13-21(15-22)17-25/h6-9,11-16,19H,3-5,10,18H2,1-2H3/b23-16-.
What are the key properties of 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate?
2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 140966918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).