3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C33H30FN3O3 — CID 126303244

IUPAC3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCc3ccccc3F)c2)cc1C(C)C
InChIInChI=1S/C33H30FN3O3/c1-21(2)27-18-28(22(3)16-31(27)39-4)32-36-30-15-8-6-13-26(30)33(38)37(32)35-19-23-10-9-12-25(17-23)40-20-24-11-5-7-14-29(24)34/h5-19,21H,20H2,1-4H3
InChIKeyJTCYWHYPXYJLNY-UHFFFAOYSA-N
MW535.62 g/mol
LogP7.10
Rot. Bonds8

About 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126303244) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID126303244
Molecular FormulaC33H30FN3O3
Molecular Weight535.62 g/mol
Exact Mass535.23
IUPAC Name3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCc3ccccc3F)c2)cc1C(C)C
InChIInChI=1S/C33H30FN3O3/c1-21(2)27-18-28(22(3)16-31(27)39-4)32-36-30-15-8-6-13-26(30)33(38)37(32)35-19-23-10-9-12-25(17-23)40-20-24-11-5-7-14-29(24)34/h5-19,21H,20H2,1-4H3
InChIKeyJTCYWHYPXYJLNY-UHFFFAOYSA-N
XLogP7.10
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 57.10
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-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126290413
3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126298180
3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126295481
2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286552
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126313081
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126289826
3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126292397
3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126308798
methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126314473
3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288152
3-[(4-methoxy-3-methylphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287933
3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126291916

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126303244) is 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCc3ccccc3F)c2)cc1C(C)C.
What is the InChIKey of 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is JTCYWHYPXYJLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O3/c1-21(2)27-18-28(22(3)16-31(27)39-4)32-36-30-15-8-6-13-26(30)33(38)37(32)35-19-23-10-9-12-25(17-23)40-20-24-11-5-7-14-29(24)34/h5-19,21H,20H2,1-4H3.
What are the key properties of 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 535.62 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126303244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).