4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile

C20H19NO3 — CID 6215119

IUPAC4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OC
InChIInChI=1S/C20H19NO3/c1-3-12-24-20-13-15(7-11-19(20)23-2)6-10-18(22)17-8-4-16(14-21)5-9-17/h4-11,13H,3,12H2,1-2H3/b10-6+
InChIKeyMKENUFOPNFLUGH-UXBLZVDNSA-N
MW321.38 g/mol
LogP4.25
Rot. Bonds7

About 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile

4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 6215119) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID6215119
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OC
InChIInChI=1S/C20H19NO3/c1-3-12-24-20-13-15(7-11-19(20)23-2)6-10-18(22)17-8-4-16(14-21)5-9-17/h4-11,13H,3,12H2,1-2H3/b10-6+
InChIKeyMKENUFOPNFLUGH-UXBLZVDNSA-N
XLogP4.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.25
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

4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N-methylbenzenesulfonamide
CID 9448183

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile (CID 6215119) is 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile is CCCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OC.
What is the InChIKey of 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is MKENUFOPNFLUGH-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-12-24-20-13-15(7-11-19(20)23-2)6-10-18(22)17-8-4-16(14-21)5-9-17/h4-11,13H,3,12H2,1-2H3/b10-6+.
What are the key properties of 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 321.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 6215119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).