2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide

C34H42N4O8 — CID 176514908

About 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide (PubChem CID 176514908) has the molecular formula C34H42N4O8 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
• PubChem CID: 176514908
• Molecular Formula: C34H42N4O8
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.30
• IUPAC Name: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
• SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1.O=C(CCCCCCC(=O)Nc1ccccc1)NO
• InChI: InChI=1S/C20H22N2O5.C14H20N2O3/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
• InChIKey: DFTRKWLFIDOLPM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 172.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide?

The IUPAC name of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide (CID 176514908) is 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide.

What is the SMILES notation for 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide?

The canonical SMILES for 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1.O=C(CCCCCCC(=O)Nc1ccccc1)NO.

What is the InChIKey of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide?

The InChIKey is DFTRKWLFIDOLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5.C14H20N2O3/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18).

What are the key properties of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide?

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide has a molecular weight of 634.73 g/mol, XLogP of 5.07, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 176514908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).