4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile

C18H20N2O2 — CID 70615462

IUPAC4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile
SMILESCOc1ccccc1/C=C/C(=O)C(C)(CCC#N)CCC#N
InChIInChI=1S/C18H20N2O2/c1-18(11-5-13-19,12-6-14-20)17(21)10-9-15-7-3-4-8-16(15)22-2/h3-4,7-10H,5-6,11-12H2,1-2H3/b10-9+
InChIKeyXDMSHKDBRVQEFS-MDZDMXLPSA-N
MW296.37 g/mol
LogP3.89
Rot. Bonds8

About 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile

4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile (PubChem CID 70615462) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile.

Molecular Properties

Compound Name4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile
PubChem CID70615462
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile
SMILESCOc1ccccc1/C=C/C(=O)C(C)(CCC#N)CCC#N
InChIInChI=1S/C18H20N2O2/c1-18(11-5-13-19,12-6-14-20)17(21)10-9-15-7-3-4-8-16(15)22-2/h3-4,7-10H,5-6,11-12H2,1-2H3/b10-9+
InChIKeyXDMSHKDBRVQEFS-MDZDMXLPSA-N
XLogP3.89
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)but-3-en-2-one
CID 23274353
2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate
CID 54270534
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 103772890
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 153275178
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile?
The IUPAC name of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile (CID 70615462) is 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile.
What is the SMILES notation for 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile?
The canonical SMILES for 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile is COc1ccccc1/C=C/C(=O)C(C)(CCC#N)CCC#N.
What is the InChIKey of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile?
The InChIKey is XDMSHKDBRVQEFS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(11-5-13-19,12-6-14-20)17(21)10-9-15-7-3-4-8-16(15)22-2/h3-4,7-10H,5-6,11-12H2,1-2H3/b10-9+.
What are the key properties of 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile?
4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile has a molecular weight of 296.37 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile is sourced from PubChem (CID 70615462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).