methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate

C28H30ClFN2O9 — CID 18328349

About methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate

methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate (PubChem CID 18328349) has the molecular formula C28H30ClFN2O9 and a molecular weight of 593.00 g/mol. Its IUPAC name is methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
• PubChem CID: 18328349
• Molecular Formula: C28H30ClFN2O9
• Molecular Weight: 593.00 g/mol
• Exact Mass: 592.16
• IUPAC Name: methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1
• InChI: InChI=1S/C28H30ClFN2O9/c1-37-8-9-40-28(36)20-7-5-4-6-19(20)26(34)32(15-17-10-18(14-31-13-17)27(35)39-3)23-12-24(21(29)11-22(23)30)41-16-25(33)38-2/h10-14H,4-9,15-16H2,1-3H3
• InChIKey: MIDHCZBZLMXNHA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 130.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.00
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate (CID 18328349) is methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1.

What is the InChIKey of methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?

The InChIKey is MIDHCZBZLMXNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O9/c1-37-8-9-40-28(36)20-7-5-4-6-19(20)26(34)32(15-17-10-18(14-31-13-17)27(35)39-3)23-12-24(21(29)11-22(23)30)41-16-25(33)38-2/h10-14H,4-9,15-16H2,1-3H3.

What are the key properties of methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?

methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 593.00 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 18328349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).