ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)

C49H45ClN6O13 — CID 162120449

About ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)

ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate) (PubChem CID 162120449) has the molecular formula C49H45ClN6O13 and a molecular weight of 961.38 g/mol. Its IUPAC name is ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate).

Molecular Properties

• Compound Name: ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)
• PubChem CID: 162120449
• Molecular Formula: C49H45ClN6O13
• Molecular Weight: 961.38 g/mol
• Exact Mass: 960.27
• IUPAC Name: ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)
• SMILES: CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O
• InChI: InChI=1S/2C19H18N2O5.C11H9ClN2O3/c2*1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15/h2*4-10,22H,3,11H2,1-2H3;3-5H,2H2,1H3,(H,13,14,15)
• InChIKey: ZHILPFPONLDYQW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 253.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.38
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)?

The IUPAC name of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate) (CID 162120449) is ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate).

What is the SMILES notation for ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)?

The canonical SMILES for ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate) is CCOC(=O)c1c(Cl)c2cccnc2[nH]c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.

What is the InChIKey of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)?

The InChIKey is ZHILPFPONLDYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N2O5.C11H9ClN2O3/c2*1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;1-2-17-11(16)7-8(12)6-4-3-5-13-9(6)14-10(7)15/h2*4-10,22H,3,11H2,1-2H3;3-5H,2H2,1H3,(H,13,14,15).

What are the key properties of ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate)?

ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate) has a molecular weight of 961.38 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate;bis(ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate) is sourced from PubChem (CID 162120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).