[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

C28H27N3O7 — CID 126137147

IUPAC[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H27N3O7/c1-6-37-23-13-18(16-29-31-17(2)30-21-10-8-7-9-20(21)27(31)32)11-12-22(23)38-28(33)19-14-24(34-3)26(36-5)25(15-19)35-4/h7-16H,6H2,1-5H3
InChIKeyNSCXAHOLQWKRIV-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.23
Rot. Bonds9

About [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126137147) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126137147
Molecular FormulaC28H27N3O7
Molecular Weight517.54 g/mol
Exact Mass517.18
IUPAC Name[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H27N3O7/c1-6-37-23-13-18(16-29-31-17(2)30-21-10-8-7-9-20(21)27(31)32)11-12-22(23)38-28(33)19-14-24(34-3)26(36-5)25(15-19)35-4/h7-16H,6H2,1-5H3
InChIKeyNSCXAHOLQWKRIV-UHFFFAOYSA-N
XLogP4.23
TPSA110.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 5134340
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-bromobenzoate
CID 126140783
2-[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 2694037
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126152218
[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
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
3-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 23350628
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 23350658

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126137147) is [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is NSCXAHOLQWKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7/c1-6-37-23-13-18(16-29-31-17(2)30-21-10-8-7-9-20(21)27(31)32)11-12-22(23)38-28(33)19-14-24(34-3)26(36-5)25(15-19)35-4/h7-16H,6H2,1-5H3.
What are the key properties of [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 517.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126137147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).