3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one

C32H25Cl2N3O3 — CID 126410232

IUPAC3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H25Cl2N3O3/c1-3-9-23-16-21(17-29(39-2)30(23)40-20-24-14-15-25(33)18-27(24)34)19-35-37-31(22-10-5-4-6-11-22)36-28-13-8-7-12-26(28)32(37)38/h3-8,10-19H,1,9,20H2,2H3
InChIKeyVPQDEDDGNVMMDF-UHFFFAOYSA-N
MW570.48 g/mol
LogP7.57
Rot. Bonds9

About 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410232) has the molecular formula C32H25Cl2N3O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410232
Molecular FormulaC32H25Cl2N3O3
Molecular Weight570.48 g/mol
Exact Mass569.13
IUPAC Name3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H25Cl2N3O3/c1-3-9-23-16-21(17-29(39-2)30(23)40-20-24-14-15-25(33)18-27(24)34)19-35-37-31(22-10-5-4-6-11-22)36-28-13-8-7-12-26(28)32(37)38/h3-8,10-19H,1,9,20H2,2H3
InChIKeyVPQDEDDGNVMMDF-UHFFFAOYSA-N
XLogP7.57
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126294593
4-[[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126406790
3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126285534
2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]acetamide
CID 126411215
3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406084
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126290629
ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate
CID 126405194
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
4-[[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126284764
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126307466
2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410232) is 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one is C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is VPQDEDDGNVMMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O3/c1-3-9-23-16-21(17-29(39-2)30(23)40-20-24-14-15-25(33)18-27(24)34)19-35-37-31(22-10-5-4-6-11-22)36-28-13-8-7-12-26(28)32(37)38/h3-8,10-19H,1,9,20H2,2H3.
What are the key properties of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 570.48 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).