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

C26H23ClN2O6 — CID 41237328

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

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate (PubChem CID 41237328) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
• PubChem CID: 41237328
• Molecular Formula: C26H23ClN2O6
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.12
• IUPAC Name: [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
• SMILES: COc1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)cc1Cl
• InChI: InChI=1S/C26H23ClN2O6/c1-15-21(16(2)35-29-15)13-33-24-11-18-7-5-4-6-17(18)10-20(24)26(31)34-14-25(30)28-19-8-9-23(32-3)22(27)12-19/h4-12H,13-14H2,1-3H3,(H,28,30)
• InChIKey: LHTVVZHTINXPNQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate (CID 41237328) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate.

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

The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)cc1Cl.

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

The InChIKey is LHTVVZHTINXPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-15-21(16(2)35-29-15)13-33-24-11-18-7-5-4-6-17(18)10-20(24)26(31)34-14-25(30)28-19-8-9-23(32-3)22(27)12-19/h4-12H,13-14H2,1-3H3,(H,28,30).

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

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate has a molecular weight of 494.93 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 41237328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).