propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate

C20H20N2O4 — CID 9447251

IUPACpropan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)OC(C)C)c1
InChIInChI=1S/C20H20N2O4/c1-13(2)25-19(23)17(11-21)9-15-6-5-7-16(8-15)10-18(12-22)20(24)26-14(3)4/h5-10,13-14H,1-4H3/b17-9+,18-10+
InChIKeyUFMCGPMVOMBYIU-BEQMOXJMSA-N
MW352.39 g/mol
LogP3.40
Rot. Bonds6

About propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate

propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 9447251) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
PubChem CID9447251
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namepropan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)OC(C)C)c1
InChIInChI=1S/C20H20N2O4/c1-13(2)25-19(23)17(11-21)9-15-6-5-7-16(8-15)10-18(12-22)20(24)26-14(3)4/h5-10,13-14H,1-4H3/b17-9+,18-10+
InChIKeyUFMCGPMVOMBYIU-BEQMOXJMSA-N
XLogP3.40
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.40
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'}

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Related Compounds

propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
CID 46677880
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4806314
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate (CID 9447251) is propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate is CC(C)OC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is UFMCGPMVOMBYIU-BEQMOXJMSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(2)25-19(23)17(11-21)9-15-6-5-7-16(8-15)10-18(12-22)20(24)26-14(3)4/h5-10,13-14H,1-4H3/b17-9+,18-10+.
What are the key properties of propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate?
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 9447251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).