[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

C29H23ClN2O5 — CID 23915939

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23915939) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 23915939
• Molecular Formula: C29H23ClN2O5
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.13
• IUPAC Name: [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12
• InChI: InChI=1S/C29H23ClN2O5/c1-16-14-23(25(35-3)15-21(16)30)31-27(33)17(2)36-29(34)20-11-7-9-18-8-6-10-19(26(18)20)28-32-22-12-4-5-13-24(22)37-28/h4-15,17H,1-3H3,(H,31,33)
• InChIKey: RHEHIHNUPCUSCY-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (CID 23915939) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12.

What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The InChIKey is RHEHIHNUPCUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5/c1-16-14-23(25(35-3)15-21(16)30)31-27(33)17(2)36-29(34)20-11-7-9-18-8-6-10-19(26(18)20)28-32-22-12-4-5-13-24(22)37-28/h4-15,17H,1-3H3,(H,31,33).

What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 514.97 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23915939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).