4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid

C30H22ClN3O5 — CID 126411375

IUPAC4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H22ClN3O5/c1-38-26-16-20(15-24(31)27(26)39-18-19-11-13-22(14-12-19)30(36)37)17-32-34-28(21-7-3-2-4-8-21)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3,(H,36,37)
InChIKeyZCPZVLIANQAYFJ-UHFFFAOYSA-N
MW539.98 g/mol
LogP5.88
Rot. Bonds8

About 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126411375) has the molecular formula C30H22ClN3O5 and a molecular weight of 539.98 g/mol. Its IUPAC name is 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126411375
Molecular FormulaC30H22ClN3O5
Molecular Weight539.98 g/mol
Exact Mass539.12
IUPAC Name4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H22ClN3O5/c1-38-26-16-20(15-24(31)27(26)39-18-19-11-13-22(14-12-19)30(36)37)17-32-34-28(21-7-3-2-4-8-21)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3,(H,36,37)
InChIKeyZCPZVLIANQAYFJ-UHFFFAOYSA-N
XLogP5.88
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126406790
2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229
4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126305249
4-[[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409913
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406150
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
4-[[2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126291037
4-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126293177
4-[[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126284764
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409294
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126411375) is 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZCPZVLIANQAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O5/c1-38-26-16-20(15-24(31)27(26)39-18-19-11-13-22(14-12-19)30(36)37)17-32-34-28(21-7-3-2-4-8-21)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3,(H,36,37).
What are the key properties of 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 539.98 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126411375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).