[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate

C30H22ClN3O4 — CID 126143023

IUPAC[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H22ClN3O4/c1-2-37-27-18-20(12-17-26(27)38-30(36)22-8-4-3-5-9-22)19-32-34-28(21-13-15-23(31)16-14-21)33-25-11-7-6-10-24(25)29(34)35/h3-19H,2H2,1H3
InChIKeyUXTVDLSDVCZDFT-UHFFFAOYSA-N
MW523.98 g/mol
LogP6.22
Rot. Bonds7

About [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate

[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate (PubChem CID 126143023) has the molecular formula C30H22ClN3O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
PubChem CID126143023
Molecular FormulaC30H22ClN3O4
Molecular Weight523.98 g/mol
Exact Mass523.13
IUPAC Name[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H22ClN3O4/c1-2-37-27-18-20(12-17-26(27)38-30(36)22-8-4-3-5-9-22)19-32-34-28(21-13-15-23(31)16-14-21)33-25-11-7-6-10-24(25)29(34)35/h3-19H,2H2,1H3
InChIKeyUXTVDLSDVCZDFT-UHFFFAOYSA-N
XLogP6.22
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 56.22
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

[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
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126143819
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126137216
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126152015

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate (CID 126143023) is [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate is CCOc1cc(C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate?
The InChIKey is UXTVDLSDVCZDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4/c1-2-37-27-18-20(12-17-26(27)38-30(36)22-8-4-3-5-9-22)19-32-34-28(21-13-15-23(31)16-14-21)33-25-11-7-6-10-24(25)29(34)35/h3-19H,2H2,1H3.
What are the key properties of [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate?
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate has a molecular weight of 523.98 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 126143023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).