2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

C25H29NO3 — CID 66661267

IUPAC2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3
InChIKeyWAJCJDLRJVDSSD-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.78
Rot. Bonds10

About 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate (PubChem CID 66661267) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
PubChem CID66661267
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3
InChIKeyWAJCJDLRJVDSSD-UHFFFAOYSA-N
XLogP5.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid
CID 87069226
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 174961343
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate (CID 66661267) is 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate is CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The InChIKey is WAJCJDLRJVDSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate has a molecular weight of 391.51 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 66661267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).