4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile

C26H21N3O4 — CID 94364266

IUPAC4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
SMILESCOc1cc(C(=O)/C(=C/c2ccc(C#N)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C26H21N3O4/c1-31-22-13-18(14-23(32-2)25(22)33-3)24(30)19(12-16-8-10-17(15-27)11-9-16)26-28-20-6-4-5-7-21(20)29-26/h4-14H,1-3H3,(H,28,29)/b19-12-
InChIKeyUOIAPFDYANOZFP-UNOMPAQXSA-N
MW439.47 g/mol
LogP4.88
Rot. Bonds7

About 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile

4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile (PubChem CID 94364266) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
PubChem CID94364266
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
SMILESCOc1cc(C(=O)/C(=C/c2ccc(C#N)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C26H21N3O4/c1-31-22-13-18(14-23(32-2)25(22)33-3)24(30)19(12-16-8-10-17(15-27)11-9-16)26-28-20-6-4-5-7-21(20)29-26/h4-14H,1-3H3,(H,28,29)/b19-12-
InChIKeyUOIAPFDYANOZFP-UNOMPAQXSA-N
XLogP4.88
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4853013
(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 39885613
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 3999698
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 3507291
4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 2947260
(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 136818145
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile (CID 94364266) is 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile is COc1cc(C(=O)/C(=C/c2ccc(C#N)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile?
The InChIKey is UOIAPFDYANOZFP-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-31-22-13-18(14-23(32-2)25(22)33-3)24(30)19(12-16-8-10-17(15-27)11-9-16)26-28-20-6-4-5-7-21(20)29-26/h4-14H,1-3H3,(H,28,29)/b19-12-.
What are the key properties of 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile?
4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile has a molecular weight of 439.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 94364266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).