[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate

C27H25ClN2O5 — CID 55310608

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate (PubChem CID 55310608) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
• PubChem CID: 55310608
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
• SMILES: Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN2O5/c1-17-24(18(2)35-30-17)15-33-25-14-21-6-4-3-5-20(21)13-23(25)27(32)34-16-26(31)29-12-11-19-7-9-22(28)10-8-19/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,29,31)
• InChIKey: HJVGNSWNCIYYJB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?

The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate (CID 55310608) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate.

What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?

The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate is Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1.

What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?

The InChIKey is HJVGNSWNCIYYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-17-24(18(2)35-30-17)15-33-25-14-21-6-4-3-5-20(21)13-23(25)27(32)34-16-26(31)29-12-11-19-7-9-22(28)10-8-19/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,29,31).

What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 55310608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).