butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate

C27H30ClFN2O5 — CID 91498288

About butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate

butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate (PubChem CID 91498288) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate
• PubChem CID: 91498288
• Molecular Formula: C27H30ClFN2O5
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.18
• IUPAC Name: butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate
• SMILES: CCCCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(Cc2cccc(OC)c2)c(=O)c1Cl
• InChI: InChI=1S/C27H30ClFN2O5/c1-4-5-11-35-27(33)30-15-21-14-22(29)10-9-20(21)17-36-24-12-18(2)31(26(32)25(24)28)16-19-7-6-8-23(13-19)34-3/h6-10,12-14H,4-5,11,15-17H2,1-3H3,(H,30,33)
• InChIKey: GQHQHPGMFNTBFW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate?

The IUPAC name of butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate (CID 91498288) is butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate.

What is the SMILES notation for butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate?

The canonical SMILES for butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate is CCCCOC(=O)NCc1cc(F)ccc1COc1cc(C)n(Cc2cccc(OC)c2)c(=O)c1Cl.

What is the InChIKey of butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate?

The InChIKey is GQHQHPGMFNTBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c1-4-5-11-35-27(33)30-15-21-14-22(29)10-9-20(21)17-36-24-12-18(2)31(26(32)25(24)28)16-19-7-6-8-23(13-19)34-3/h6-10,12-14H,4-5,11,15-17H2,1-3H3,(H,30,33).

What are the key properties of butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate?

butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate has a molecular weight of 517.00 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[[2-[[3-chloro-1-[(3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 91498288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).