(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C20H19N3O4 — CID 2873155

IUPAC(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc(OC)c1OC
InChIInChI=1S/C20H19N3O4/c1-23-15-8-6-5-7-14(15)22-20(23)13(11-21)18(24)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10,24H,1-4H3/b18-13-
InChIKeyYHMAONFUGJZARK-AQTBWJFISA-N
MW365.39 g/mol
LogP3.55
Rot. Bonds5

About (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 2873155) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID2873155
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc(OC)c1OC
InChIInChI=1S/C20H19N3O4/c1-23-15-8-6-5-7-14(15)22-20(23)13(11-21)18(24)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10,24H,1-4H3/b18-13-
InChIKeyYHMAONFUGJZARK-AQTBWJFISA-N
XLogP3.55
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135575797
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(Z)-3-(5-bromothiophen-2-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135432497
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 135820563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 2873155) is (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc(OC)c1OC.
What is the InChIKey of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is YHMAONFUGJZARK-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19N3O4/c1-23-15-8-6-5-7-14(15)22-20(23)13(11-21)18(24)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10,24H,1-4H3/b18-13-.
What are the key properties of (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 365.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2873155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).