prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

C20H17NO3 — CID 67259989

IUPACprop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C20H17NO3/c1-3-13-24-20(22)18(14-21)19(15-7-5-4-6-8-15)16-9-11-17(23-2)12-10-16/h3-12H,1,13H2,2H3
InChIKeySBQSZGGREWCUBE-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.75
Rot. Bonds6

About prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate (PubChem CID 67259989) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
PubChem CID67259989
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameprop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C20H17NO3/c1-3-13-24-20(22)18(14-21)19(15-7-5-4-6-8-15)16-9-11-17(23-2)12-10-16/h3-12H,1,13H2,2H3
InChIKeySBQSZGGREWCUBE-UHFFFAOYSA-N
XLogP3.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056
prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate
CID 162366369
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
[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
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 23110356

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The IUPAC name of prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate (CID 67259989) is prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate is C=CCOC(=O)C(C#N)=C(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The InChIKey is SBQSZGGREWCUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-3-13-24-20(22)18(14-21)19(15-7-5-4-6-8-15)16-9-11-17(23-2)12-10-16/h3-12H,1,13H2,2H3.
What are the key properties of prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 67259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).