[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate

C28H27ClN2O8 — CID 152625752

IUPAC[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)C(C)(C)Oc4ccc(Cl)cc4)c(OC)c3)nc2c1
InChIInChI=1S/C28H27ClN2O8/c1-28(2,39-17-9-7-16(29)8-10-17)27(33)38-24-21(36-5)11-15(12-22(24)37-6)25-30-19-13-18(34-3)14-20(35-4)23(19)26(32)31-25/h7-14H,1-6H3,(H,30,31,32)
InChIKeyZCMAWKOVMFLNQM-UHFFFAOYSA-N
MW554.98 g/mol
LogP5.04
Rot. Bonds9

About [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate

[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 152625752) has the molecular formula C28H27ClN2O8 and a molecular weight of 554.98 g/mol. Its IUPAC name is [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID152625752
Molecular FormulaC28H27ClN2O8
Molecular Weight554.98 g/mol
Exact Mass554.15
IUPAC Name[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)C(C)(C)Oc4ccc(Cl)cc4)c(OC)c3)nc2c1
InChIInChI=1S/C28H27ClN2O8/c1-28(2,39-17-9-7-16(29)8-10-17)27(33)38-24-21(36-5)11-15(12-22(24)37-6)25-30-19-13-18(34-3)14-20(35-4)23(19)26(32)31-25/h7-14H,1-6H3,(H,30,31,32)
InChIKeyZCMAWKOVMFLNQM-UHFFFAOYSA-N
XLogP5.04
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.98
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 152625752) is [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate is COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)C(C)(C)Oc4ccc(Cl)cc4)c(OC)c3)nc2c1.
What is the InChIKey of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is ZCMAWKOVMFLNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O8/c1-28(2,39-17-9-7-16(29)8-10-17)27(33)38-24-21(36-5)11-15(12-22(24)37-6)25-30-19-13-18(34-3)14-20(35-4)23(19)26(32)31-25/h7-14H,1-6H3,(H,30,31,32).
What are the key properties of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 554.98 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 152625752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).