methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate

C37H37ClF2N2O6 — CID 166068370

About methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate

methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 166068370) has the molecular formula C37H37ClF2N2O6 and a molecular weight of 679.16 g/mol. Its IUPAC name is methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
• PubChem CID: 166068370
• Molecular Formula: C37H37ClF2N2O6
• Molecular Weight: 679.16 g/mol
• Exact Mass: 678.23
• IUPAC Name: methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
• SMILES: COC(=O)NC(C(C)(C)C)C1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2C1COCc1ccccc1
• InChI: InChI=1S/C37H37ClF2N2O6/c1-36(2,3)34(42-35(44)46-5)37(22-14-10-7-11-15-22)24(20-47-19-21-12-8-6-9-13-21)29-27(48-37)18-25(39)31(38)30(29)28-23(33(41)43)16-17-26(45-4)32(28)40/h6-18,24,34H,19-20H2,1-5H3,(H2,41,43)(H,42,44)
• InChIKey: CGCXEFUOPJWBDV-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 109.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.16
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

The IUPAC name of methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (CID 166068370) is methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

What is the SMILES notation for methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

The canonical SMILES for methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is COC(=O)NC(C(C)(C)C)C1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2C1COCc1ccccc1.

What is the InChIKey of methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

The InChIKey is CGCXEFUOPJWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF2N2O6/c1-36(2,3)34(42-35(44)46-5)37(22-14-10-7-11-15-22)24(20-47-19-21-12-8-6-9-13-21)29-27(48-37)18-25(39)31(38)30(29)28-23(33(41)43)16-17-26(45-4)32(28)40/h6-18,24,34H,19-20H2,1-5H3,(H2,41,43)(H,42,44).

What are the key properties of methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 679.16 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 166068370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).