2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C42H53NO5 — CID 67109876

IUPAC2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2.C18H26O3/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h6-11,13-16,19H,3-5,12,18H2,1-2H3;8-13,15H,4-7,14H2,1-3H3/b;13-10+
InChIKeyPUXMBQLKMOJSTI-TWFHGLTGSA-N
MW651.89 g/mol
LogP10.24
Rot. Bonds18

About 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate

2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 67109876) has the molecular formula C42H53NO5 and a molecular weight of 651.89 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID67109876
Molecular FormulaC42H53NO5
Molecular Weight651.89 g/mol
Exact Mass651.39
IUPAC Name2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2.C18H26O3/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h6-11,13-16,19H,3-5,12,18H2,1-2H3;8-13,15H,4-7,14H2,1-3H3/b;13-10+
InChIKeyPUXMBQLKMOJSTI-TWFHGLTGSA-N
XLogP10.24
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 67109876) is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is PUXMBQLKMOJSTI-TWFHGLTGSA-N. The full InChI is InChI=1S/C24H27NO2.C18H26O3/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h6-11,13-16,19H,3-5,12,18H2,1-2H3;8-13,15H,4-7,14H2,1-3H3/b;13-10+.
What are the key properties of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 651.89 g/mol, XLogP of 10.24, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 67109876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).