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

C31H25N3O5 — CID 126406830

IUPAC3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C31H25N3O5/c1-2-38-28-18-21(15-16-27(28)39-20-22-9-8-12-24(17-22)31(36)37)19-32-34-29(23-10-4-3-5-11-23)33-26-14-7-6-13-25(26)30(34)35/h3-19H,2,20H2,1H3,(H,36,37)
InChIKeyHHFZSJULIAATES-UHFFFAOYSA-N
MW519.56 g/mol
LogP5.62
Rot. Bonds9

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

3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126406830) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126406830
Molecular FormulaC31H25N3O5
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC Name3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C31H25N3O5/c1-2-38-28-18-21(15-16-27(28)39-20-22-9-8-12-24(17-22)31(36)37)19-32-34-29(23-10-4-3-5-11-23)33-26-14-7-6-13-25(26)30(34)35/h3-19H,2,20H2,1H3,(H,36,37)
InChIKeyHHFZSJULIAATES-UHFFFAOYSA-N
XLogP5.62
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126408368
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405385
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126143819
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126406830) is 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is HHFZSJULIAATES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-2-38-28-18-21(15-16-27(28)39-20-22-9-8-12-24(17-22)31(36)37)19-32-34-29(23-10-4-3-5-11-23)33-26-14-7-6-13-25(26)30(34)35/h3-19H,2,20H2,1H3,(H,36,37).
What are the key properties of 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 519.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126406830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).