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

C21H21NO3 — CID 27112216

IUPAC4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCCOc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C21H21NO3/c1-3-13-25-20-12-8-16(14-21(20)24-4-2)7-11-19(23)18-9-5-17(15-22)6-10-18/h5-12,14H,3-4,13H2,1-2H3/b11-7+
InChIKeyNBGODHSITGJQBI-YRNVUSSQSA-N
MW335.40 g/mol
LogP4.64
Rot. Bonds8

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

4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 27112216) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID27112216
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCCOc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1OCC
InChIInChI=1S/C21H21NO3/c1-3-13-25-20-12-8-16(14-21(20)24-4-2)7-11-19(23)18-9-5-17(15-22)6-10-18/h5-12,14H,3-4,13H2,1-2H3/b11-7+
InChIKeyNBGODHSITGJQBI-YRNVUSSQSA-N
XLogP4.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.64
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-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 6214897
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50884823
(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile (CID 27112216) is 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile is CCCOc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1OCC.
What is the InChIKey of 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is NBGODHSITGJQBI-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-13-25-20-12-8-16(14-21(20)24-4-2)7-11-19(23)18-9-5-17(15-22)6-10-18/h5-12,14H,3-4,13H2,1-2H3/b11-7+.
What are the key properties of 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 335.40 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 27112216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).