3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H22FN3O3 — CID 126408378

IUPAC3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1
InChIInChI=1S/C29H22FN3O3/c1-35-26-16-8-12-22(27(26)36-19-20-9-7-13-23(30)17-20)18-31-33-28(21-10-3-2-4-11-21)32-25-15-6-5-14-24(25)29(33)34/h2-18H,19H2,1H3
InChIKeyNMVNATIHYXKHDC-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.67
Rot. Bonds7

About 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126408378) has the molecular formula C29H22FN3O3 and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126408378
Molecular FormulaC29H22FN3O3
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1
InChIInChI=1S/C29H22FN3O3/c1-35-26-16-8-12-22(27(26)36-19-20-9-7-13-23(30)17-20)18-31-33-28(21-10-3-2-4-11-21)32-25-15-6-5-14-24(25)29(33)34/h2-18H,19H2,1H3
InChIKeyNMVNATIHYXKHDC-UHFFFAOYSA-N
XLogP5.67
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295563
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405630
2-[2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126411132
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407831
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
6-bromo-2-tert-butyl-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294207
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
6-bromo-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126324755
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126408378) is 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCc1cccc(F)c1.
What is the InChIKey of 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is NMVNATIHYXKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O3/c1-35-26-16-8-12-22(27(26)36-19-20-9-7-13-23(30)17-20)18-31-33-28(21-10-3-2-4-11-21)32-25-15-6-5-14-24(25)29(33)34/h2-18H,19H2,1H3.
What are the key properties of 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 479.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126408378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).