2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide

C26H22ClN3O6 — CID 155322874

IUPAC2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C26H22ClN3O6/c1-35-22-12-11-16(13-18(22)27)21(31)14-29-20-9-5-3-7-17(20)25(33)30(26(29)34)15-24(32)28-19-8-4-6-10-23(19)36-2/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyYLIKEOXRYGZUBQ-UHFFFAOYSA-N
MW507.93 g/mol
LogP3.36
Rot. Bonds8

About 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide

2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 155322874) has the molecular formula C26H22ClN3O6 and a molecular weight of 507.93 g/mol. Its IUPAC name is 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID155322874
Molecular FormulaC26H22ClN3O6
Molecular Weight507.93 g/mol
Exact Mass507.12
IUPAC Name2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C26H22ClN3O6/c1-35-22-12-11-16(13-18(22)27)21(31)14-29-20-9-5-3-7-17(20)25(33)30(26(29)34)15-24(32)28-19-8-4-6-10-23(19)36-2/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyYLIKEOXRYGZUBQ-UHFFFAOYSA-N
XLogP3.36
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 155322874) is 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is YLIKEOXRYGZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6/c1-35-22-12-11-16(13-18(22)27)21(31)14-29-20-9-5-3-7-17(20)25(33)30(26(29)34)15-24(32)28-19-8-4-6-10-23(19)36-2/h3-13H,14-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide?
2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 507.93 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 155322874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).