1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea

C31H35N5O5 — CID 42722054

About 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea (PubChem CID 42722054) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea
• PubChem CID: 42722054
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea
• SMILES: CCCCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
• InChI: InChI=1S/C31H35N5O5/c1-4-6-7-10-21-34(31(38)32-23-13-15-25(16-14-23)36(39)40)22(3)29-33-28-12-9-8-11-27(28)30(37)35(29)24-17-19-26(20-18-24)41-5-2/h8-9,11-20,22H,4-7,10,21H2,1-3H3,(H,32,38)
• InChIKey: FEXTXVONCYIVIZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea?

The IUPAC name of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea (CID 42722054) is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea.

What is the SMILES notation for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea?

The canonical SMILES for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea is CCCCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.

What is the InChIKey of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea?

The InChIKey is FEXTXVONCYIVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-4-6-7-10-21-34(31(38)32-23-13-15-25(16-14-23)36(39)40)22(3)29-33-28-12-9-8-11-27(28)30(37)35(29)24-17-19-26(20-18-24)41-5-2/h8-9,11-20,22H,4-7,10,21H2,1-3H3,(H,32,38).

What are the key properties of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea?

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea has a molecular weight of 557.65 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42722054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).