(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one

C17H15N3O2 — CID 177248551

IUPAC(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2nc3ccccc3n2C)ccn1
InChIInChI=1S/C17H15N3O2/c1-20-14-6-4-3-5-13(14)19-17(20)15(21)8-7-12-9-10-18-16(11-12)22-2/h3-11H,1-2H3/b8-7+
InChIKeyAXFCKVCOXGVABW-BQYQJAHWSA-N
MW293.33 g/mol
LogP2.87
Rot. Bonds4

About (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one

(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one (PubChem CID 177248551) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
PubChem CID177248551
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2nc3ccccc3n2C)ccn1
InChIInChI=1S/C17H15N3O2/c1-20-14-6-4-3-5-13(14)19-17(20)15(21)8-7-12-9-10-18-16(11-12)22-2/h3-11H,1-2H3/b8-7+
InChIKeyAXFCKVCOXGVABW-BQYQJAHWSA-N
XLogP2.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248548
(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248501
(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one
CID 58442631
(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 23643238
(E)-3-(4-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)prop-2-enamide
CID 873082
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 6260079

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one (CID 177248551) is (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2nc3ccccc3n2C)ccn1.
What is the InChIKey of (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The InChIKey is AXFCKVCOXGVABW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-20-14-6-4-3-5-13(14)19-17(20)15(21)8-7-12-9-10-18-16(11-12)22-2/h3-11H,1-2H3/b8-7+.
What are the key properties of (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one has a molecular weight of 293.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 177248551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).