3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C23H17Cl2N3O2 — CID 126405181

IUPAC3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H17Cl2N3O2/c1-2-30-21-18(24)12-15(13-19(21)25)14-26-28-22(16-8-4-3-5-9-16)27-20-11-7-6-10-17(20)23(28)29/h3-14H,2H2,1H3
InChIKeyAGRPROCPGRESJU-UHFFFAOYSA-N
MW438.31 g/mol
LogP5.65
Rot. Bonds5

About 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405181) has the molecular formula C23H17Cl2N3O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405181
Molecular FormulaC23H17Cl2N3O2
Molecular Weight438.31 g/mol
Exact Mass437.07
IUPAC Name3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H17Cl2N3O2/c1-2-30-21-18(24)12-15(13-19(21)25)14-26-28-22(16-8-4-3-5-9-16)27-20-11-7-6-10-17(20)23(28)29/h3-14H,2H2,1H3
InChIKeyAGRPROCPGRESJU-UHFFFAOYSA-N
XLogP5.65
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408259
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406150
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126407955
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126405181) is 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is AGRPROCPGRESJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2/c1-2-30-21-18(24)12-15(13-19(21)25)14-26-28-22(16-8-4-3-5-9-16)27-20-11-7-6-10-17(20)23(28)29/h3-14H,2H2,1H3.
What are the key properties of 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 438.31 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).