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

C22H20N4O2 — CID 53323979

IUPAC2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H20N4O2/c1-15-13-26(14-23-15)19-10-8-16(12-20(19)28-3)9-11-21-24-18-7-5-4-6-17(18)22(27)25(21)2/h4-14H,1-3H3/b11-9+
InChIKeyHYVJZZIAHXAHSF-PKNBQFBNSA-N
MW372.43 g/mol
LogP3.61
Rot. Bonds4

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

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one (PubChem CID 53323979) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one
PubChem CID53323979
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one
SMILESCOc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H20N4O2/c1-15-13-26(14-23-15)19-10-8-16(12-20(19)28-3)9-11-21-24-18-7-5-4-6-17(18)22(27)25(21)2/h4-14H,1-3H3/b11-9+
InChIKeyHYVJZZIAHXAHSF-PKNBQFBNSA-N
XLogP3.61
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one (CID 53323979) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one is COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one?
The InChIKey is HYVJZZIAHXAHSF-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15-13-26(14-23-15)19-10-8-16(12-20(19)28-3)9-11-21-24-18-7-5-4-6-17(18)22(27)25(21)2/h4-14H,1-3H3/b11-9+.
What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one?
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one has a molecular weight of 372.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 53323979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).