[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate

C38H24N2O4 — CID 23110356

IUPAC[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
SMILESN#CC(C(=O)Oc1cccc(OC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)c1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H24N2O4/c39-25-33(35(27-14-5-1-6-15-27)28-16-7-2-8-17-28)37(41)43-31-22-13-23-32(24-31)44-38(42)34(26-40)36(29-18-9-3-10-19-29)30-20-11-4-12-21-30/h1-24H
InChIKeyLZGAFUNRMOUFFI-UHFFFAOYSA-N
MW572.62 g/mol
LogP7.55
Rot. Bonds8

About [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate

[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 23110356) has the molecular formula C38H24N2O4 and a molecular weight of 572.62 g/mol. Its IUPAC name is [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID23110356
Molecular FormulaC38H24N2O4
Molecular Weight572.62 g/mol
Exact Mass572.17
IUPAC Name[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
SMILESN#CC(C(=O)Oc1cccc(OC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)c1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H24N2O4/c39-25-33(35(27-14-5-1-6-15-27)28-16-7-2-8-17-28)37(41)43-31-22-13-23-32(24-31)44-38(42)34(26-40)36(29-18-9-3-10-19-29)30-20-11-4-12-21-30/h1-24H
InChIKeyLZGAFUNRMOUFFI-UHFFFAOYSA-N
XLogP7.55
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.55
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate with MolForge

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Related Compounds

pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate
CID 59687422
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
CID 89207039
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate (CID 23110356) is [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate is N#CC(C(=O)Oc1cccc(OC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)c1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is LZGAFUNRMOUFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O4/c39-25-33(35(27-14-5-1-6-15-27)28-16-7-2-8-17-28)37(41)43-31-22-13-23-32(24-31)44-38(42)34(26-40)36(29-18-9-3-10-19-29)30-20-11-4-12-21-30/h1-24H.
What are the key properties of [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate?
[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 572.62 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 23110356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).