propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate

C26H27ClN4O6 — CID 126286169

About propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate

propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126286169) has the molecular formula C26H27ClN4O6 and a molecular weight of 526.98 g/mol. Its IUPAC name is propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126286169
• Molecular Formula: C26H27ClN4O6
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.16
• IUPAC Name: propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CC(C)OC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H27ClN4O6/c1-16(2)37-23(32)15-36-24-18(12-19(27)13-22(24)31(34)35)14-28-30-25(17-8-4-3-5-9-17)29-21-11-7-6-10-20(21)26(30)33/h6-7,10-14,16-17H,3-5,8-9,15H2,1-2H3
• InChIKey: IGCHLKQHOGSUDV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate (CID 126286169) is propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is CC(C)OC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

The InChIKey is IGCHLKQHOGSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6/c1-16(2)37-23(32)15-36-24-18(12-19(27)13-22(24)31(34)35)14-28-30-25(17-8-4-3-5-9-17)29-21-11-7-6-10-20(21)26(30)33/h6-7,10-14,16-17H,3-5,8-9,15H2,1-2H3.

What are the key properties of propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate?

propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 526.98 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126286169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).