[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

C24H18ClN3O4 — CID 126406959

IUPAC[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCOc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O
InChIInChI=1S/C24H18ClN3O4/c1-15(29)32-22-17(12-18(25)13-21(22)31-2)14-26-28-23(16-8-4-3-5-9-16)27-20-11-7-6-10-19(20)24(28)30/h3-14H,1-2H3
InChIKeyIFIKGKVCKGKBRC-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.53
Rot. Bonds5

About [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (PubChem CID 126406959) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
PubChem CID126406959
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCOc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O
InChIInChI=1S/C24H18ClN3O4/c1-15(29)32-22-17(12-18(25)13-21(22)31-2)14-26-28-23(16-8-4-3-5-9-16)27-20-11-7-6-10-19(20)24(28)30/h3-14H,1-2H3
InChIKeyIFIKGKVCKGKBRC-UHFFFAOYSA-N
XLogP4.53
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409787
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
(2R)-2-[4-chloro-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126292963
4-[[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409913
3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409142
2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate
CID 126295910
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305585

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (CID 126406959) is [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O.
What is the InChIKey of [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The InChIKey is IFIKGKVCKGKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-15(29)32-22-17(12-18(25)13-21(22)31-2)14-26-28-23(16-8-4-3-5-9-16)27-20-11-7-6-10-19(20)24(28)30/h3-14H,1-2H3.
What are the key properties of [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate has a molecular weight of 447.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 126406959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).