2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one

C21H18N4O2 — CID 135910326

IUPAC2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18N4O2/c1-14-12-25(13-22-14)18-9-7-15(11-19(18)27-2)8-10-20-23-17-6-4-3-5-16(17)21(26)24-20/h3-13H,1-2H3,(H,23,24,26)/b10-8+
InChIKeyKSXZNPPHBZLXHO-CSKARUKUSA-N
MW358.40 g/mol
LogP3.60
Rot. Bonds4

About 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one (PubChem CID 135910326) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one
PubChem CID135910326
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18N4O2/c1-14-12-25(13-22-14)18-9-7-15(11-19(18)27-2)8-10-20-23-17-6-4-3-5-16(17)21(26)24-20/h3-13H,1-2H3,(H,23,24,26)/b10-8+
InChIKeyKSXZNPPHBZLXHO-CSKARUKUSA-N
XLogP3.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one (CID 135910326) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one?
The InChIKey is KSXZNPPHBZLXHO-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-12-25(13-22-14)18-9-7-15(11-19(18)27-2)8-10-20-23-17-6-4-3-5-16(17)21(26)24-20/h3-13H,1-2H3,(H,23,24,26)/b10-8+.
What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one has a molecular weight of 358.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).