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

C38H45NO6 — CID 174862857

IUPAC2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.CCOCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C24H27NO2.C14H18O4/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;1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h6-11,13-16,19H,3-5,12,18H2,1-2H3;4-9H,3,10-11H2,1-2H3/b;9-6+
InChIKeyJNRFOBVRNSRTEH-RRJFPGPQSA-N
MW611.78 g/mol
LogP8.06
Rot. Bonds16

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

2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 174862857) has the molecular formula C38H45NO6 and a molecular weight of 611.78 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID174862857
Molecular FormulaC38H45NO6
Molecular Weight611.78 g/mol
Exact Mass611.32
IUPAC Name2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.CCOCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C24H27NO2.C14H18O4/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;1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h6-11,13-16,19H,3-5,12,18H2,1-2H3;4-9H,3,10-11H2,1-2H3/b;9-6+
InChIKeyJNRFOBVRNSRTEH-RRJFPGPQSA-N
XLogP8.06
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
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
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
CID 66716155
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate (CID 174862857) is 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate is CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.CCOCCOC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is JNRFOBVRNSRTEH-RRJFPGPQSA-N. The full InChI is InChI=1S/C24H27NO2.C14H18O4/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;1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h6-11,13-16,19H,3-5,12,18H2,1-2H3;4-9H,3,10-11H2,1-2H3/b;9-6+.
What are the key properties of 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate?
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 611.78 g/mol, XLogP of 8.06, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 174862857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).