methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

C35H39ClF2N2O7 — CID 156856370

About methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 156856370) has the molecular formula C35H39ClF2N2O7 and a molecular weight of 673.15 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
• PubChem CID: 156856370
• Molecular Formula: C35H39ClF2N2O7
• Molecular Weight: 673.15 g/mol
• Exact Mass: 672.24
• IUPAC Name: methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
• SMILES: COC(=O)N(CC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCOC3CCCCO3)c2F)O1)C(C)(C)C
• InChI: InChI=1S/C35H39ClF2N2O7/c1-34(2,3)40(33(42)43-4)20-35(21-10-6-5-7-11-21)19-23-26(47-35)18-24(37)30(36)28(23)29-22(32(39)41)13-14-25(31(29)38)44-16-17-46-27-12-8-9-15-45-27/h5-7,10-11,13-14,18,27H,8-9,12,15-17,19-20H2,1-4H3,(H2,39,41)
• InChIKey: RYTCAVLXODLKRP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.15
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?

The IUPAC name of methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 156856370) is methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

What is the SMILES notation for methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?

The canonical SMILES for methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is COC(=O)N(CC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCOC3CCCCO3)c2F)O1)C(C)(C)C.

What is the InChIKey of methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?

The InChIKey is RYTCAVLXODLKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF2N2O7/c1-34(2,3)40(33(42)43-4)20-35(21-10-6-5-7-11-21)19-23-26(47-35)18-24(37)30(36)28(23)29-22(32(39)41)13-14-25(31(29)38)44-16-17-46-27-12-8-9-15-45-27/h5-7,10-11,13-14,18,27H,8-9,12,15-17,19-20H2,1-4H3,(H2,39,41).

What are the key properties of methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?

methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 673.15 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 156856370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).