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

C25H20N4O2 — CID 136601982

IUPAC2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
SMILESCOc1cc(C=Cc2nc3cc4ccccc4cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20N4O2/c1-16-14-29(15-26-16)22-9-7-17(11-23(22)31-2)8-10-24-27-21-13-19-6-4-3-5-18(19)12-20(21)25(30)28-24/h3-15H,1-2H3,(H,27,28,30)
InChIKeyISPCBABGTOLANK-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.75
Rot. Bonds4

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

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one (PubChem CID 136601982) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
PubChem CID136601982
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
SMILESCOc1cc(C=Cc2nc3cc4ccccc4cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20N4O2/c1-16-14-29(15-26-16)22-9-7-17(11-23(22)31-2)8-10-24-27-21-13-19-6-4-3-5-18(19)12-20(21)25(30)28-24/h3-15H,1-2H3,(H,27,28,30)
InChIKeyISPCBABGTOLANK-UHFFFAOYSA-N
XLogP4.75
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 173103781
6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole
CID 25004450
N,N-diethyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfinamide
CID 143733514
6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 68717315
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)ethenesulfonamide
CID 25184551
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 68719048
3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole
CID 59299730
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one?
The IUPAC name of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one (CID 136601982) is 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one.
What is the SMILES notation for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one?
The canonical SMILES for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one is COc1cc(C=Cc2nc3cc4ccccc4cc3c(=O)[nH]2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one?
The InChIKey is ISPCBABGTOLANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-16-14-29(15-26-16)22-9-7-17(11-23(22)31-2)8-10-24-27-21-13-19-6-4-3-5-18(19)12-20(21)25(30)28-24/h3-15H,1-2H3,(H,27,28,30).
What are the key properties of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one?
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one has a molecular weight of 408.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one is sourced from PubChem (CID 136601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).