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

C17H15N3O2 — CID 177248548

IUPAC(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
SMILESCOc1ccnc(/C=C/C(=O)c2nc3ccccc3n2C)c1
InChIInChI=1S/C17H15N3O2/c1-20-15-6-4-3-5-14(15)19-17(20)16(21)8-7-12-11-13(22-2)9-10-18-12/h3-11H,1-2H3/b8-7+
InChIKeyXSZJWIPDUXTVQS-BQYQJAHWSA-N
MW293.33 g/mol
LogP2.87
Rot. Bonds4

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

(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one (PubChem CID 177248548) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
PubChem CID177248548
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
SMILESCOc1ccnc(/C=C/C(=O)c2nc3ccccc3n2C)c1
InChIInChI=1S/C17H15N3O2/c1-20-15-6-4-3-5-14(15)19-17(20)16(21)8-7-12-11-13(22-2)9-10-18-12/h3-11H,1-2H3/b8-7+
InChIKeyXSZJWIPDUXTVQS-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-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248551
(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248501
(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
(E)-1-(3-methoxyphenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 9028030
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
2-(2-chlorobenzimidazol-1-yl)-1-(4-methoxy-2-pyridinyl)ethanone
CID 19846084
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one (CID 177248548) is (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one is COc1ccnc(/C=C/C(=O)c2nc3ccccc3n2C)c1.
What is the InChIKey of (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The InChIKey is XSZJWIPDUXTVQS-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-20-15-6-4-3-5-14(15)19-17(20)16(21)8-7-12-11-13(22-2)9-10-18-12/h3-11H,1-2H3/b8-7+.
What are the key properties of (E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
(E)-3-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 177248548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).