2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C31H31ClN4O4 — CID 126315001

About 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126315001) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126315001
• Molecular Formula: C31H31ClN4O4
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H31ClN4O4/c1-20-10-6-8-14-25(20)34-28(37)19-40-29-24(32)16-21(17-27(29)39-2)18-33-36-30(22-11-4-3-5-12-22)35-26-15-9-7-13-23(26)31(36)38/h6-10,13-18,22H,3-5,11-12,19H2,1-2H3,(H,34,37)
• InChIKey: ZHLSETUHUWRWLS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126315001) is 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is ZHLSETUHUWRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-20-10-6-8-14-25(20)34-28(37)19-40-29-24(32)16-21(17-27(29)39-2)18-33-36-30(22-11-4-3-5-12-22)35-26-15-9-7-13-23(26)31(36)38/h6-10,13-18,22H,3-5,11-12,19H2,1-2H3,(H,34,37).

What are the key properties of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 559.07 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126315001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).