[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate

C32H27N3O5 — CID 126143819

IUPAC[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C32H27N3O5/c1-4-39-29-19-22(12-17-28(29)40-32(37)24-9-7-8-21(2)18-24)20-33-35-30(23-13-15-25(38-3)16-14-23)34-27-11-6-5-10-26(27)31(35)36/h5-20H,4H2,1-3H3
InChIKeyWXTHEQOMQASKEQ-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.88
Rot. Bonds8

About [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate

[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate (PubChem CID 126143819) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
PubChem CID126143819
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C32H27N3O5/c1-4-39-29-19-22(12-17-28(29)40-32(37)24-9-7-8-21(2)18-24)20-33-35-30(23-13-15-25(38-3)16-14-23)34-27-11-6-5-10-26(27)31(35)36/h5-20H,4H2,1-3H3
InChIKeyWXTHEQOMQASKEQ-UHFFFAOYSA-N
XLogP5.88
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126137216
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
[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-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126152015
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126148178

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate (CID 126143819) is [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate is CCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The InChIKey is WXTHEQOMQASKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-4-39-29-19-22(12-17-28(29)40-32(37)24-9-7-8-21(2)18-24)20-33-35-30(23-13-15-25(38-3)16-14-23)34-27-11-6-5-10-26(27)31(35)36/h5-20H,4H2,1-3H3.
What are the key properties of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate has a molecular weight of 533.58 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126143819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).