3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile

C23H21NO3 — CID 54368965

IUPAC3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile
SMILESC=CCC(=C(C#N)C(=O)c1ccc(C=C)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H21NO3/c1-5-7-19(18-12-13-21(26-3)22(14-18)27-4)20(15-24)23(25)17-10-8-16(6-2)9-11-17/h5-6,8-14H,1-2,7H2,3-4H3
InChIKeyURTYQQRRMYHRFA-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.08
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile

3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile (PubChem CID 54368965) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile
PubChem CID54368965
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile
SMILESC=CCC(=C(C#N)C(=O)c1ccc(C=C)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H21NO3/c1-5-7-19(18-12-13-21(26-3)22(14-18)27-4)20(15-24)23(25)17-10-8-16(6-2)9-11-17/h5-6,8-14H,1-2,7H2,3-4H3
InChIKeyURTYQQRRMYHRFA-UHFFFAOYSA-N
XLogP5.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.08
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

4-ethenyl-1,2-dimethoxybenzene
CID 159733418
N-benzyl-N-[(1Z)-1,2-bis(3,4-dimethoxyphenyl)penta-1,4-dienyl]acetamide
CID 11134690
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
[(1Z)-2-chloro-1-(3,4-dimethoxyphenyl)penta-1,4-dienyl] acetate
CID 53467485
methyl 2-(4-ethenyl-2-methoxyphenoxy)acetate
CID 167145651
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
CID 840757
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid
CID 139627419

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile (CID 54368965) is 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile is C=CCC(=C(C#N)C(=O)c1ccc(C=C)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile?
The InChIKey is URTYQQRRMYHRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-5-7-19(18-12-13-21(26-3)22(14-18)27-4)20(15-24)23(25)17-10-8-16(6-2)9-11-17/h5-6,8-14H,1-2,7H2,3-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile?
3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile has a molecular weight of 359.43 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(4-ethenylbenzoyl)hexa-2,5-dienenitrile is sourced from PubChem (CID 54368965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).