[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate

C28H17Cl2N3O3 — CID 126412173

IUPAC[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H17Cl2N3O3/c29-21-12-10-19(11-13-21)28(35)36-25-15-14-22(30)16-20(25)17-31-33-26(18-6-2-1-3-7-18)32-24-9-5-4-8-23(24)27(33)34/h1-17H
InChIKeyHRGNOPDWDGZXTA-UHFFFAOYSA-N
MW514.37 g/mol
LogP6.47
Rot. Bonds5

About [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate

[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate (PubChem CID 126412173) has the molecular formula C28H17Cl2N3O3 and a molecular weight of 514.37 g/mol. Its IUPAC name is [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
PubChem CID126412173
Molecular FormulaC28H17Cl2N3O3
Molecular Weight514.37 g/mol
Exact Mass513.06
IUPAC Name[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H17Cl2N3O3/c29-21-12-10-19(11-13-21)28(35)36-25-15-14-22(30)16-20(25)17-31-33-26(18-6-2-1-3-7-18)32-24-9-5-4-8-23(24)27(33)34/h1-17H
InChIKeyHRGNOPDWDGZXTA-UHFFFAOYSA-N
XLogP6.47
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126148597
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143591
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411196
[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126406959
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126152218
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405630
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate (CID 126412173) is [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate?
The InChIKey is HRGNOPDWDGZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2N3O3/c29-21-12-10-19(11-13-21)28(35)36-25-15-14-22(30)16-20(25)17-31-33-26(18-6-2-1-3-7-18)32-24-9-5-4-8-23(24)27(33)34/h1-17H.
What are the key properties of [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate?
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate has a molecular weight of 514.37 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126412173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).