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

C30H29ClF2N2O4 — CID 166068354

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

methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 166068354) has the molecular formula C30H29ClF2N2O4 and a molecular weight of 555.02 g/mol. Its IUPAC name is methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
• PubChem CID: 166068354
• Molecular Formula: C30H29ClF2N2O4
• Molecular Weight: 555.02 g/mol
• Exact Mass: 554.18
• IUPAC Name: methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-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)ccc(OC)c3F)c2C1C
• InChI: InChI=1S/C30H29ClF2N2O4/c1-16-22-21(14-19(32)25(31)24(22)23-17(15-34)12-13-20(37-5)26(23)33)39-30(16,18-10-8-7-9-11-18)27(29(2,3)4)35-28(36)38-6/h7-14,16,27H,1-6H3,(H,35,36)
• InChIKey: DBLGSRUDWPYUQZ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.02
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (CID 166068354) is methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

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

The canonical SMILES for methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-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)ccc(OC)c3F)c2C1C.

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

The InChIKey is DBLGSRUDWPYUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O4/c1-16-22-21(14-19(32)25(31)24(22)23-17(15-34)12-13-20(37-5)26(23)33)39-30(16,18-10-8-7-9-11-18)27(29(2,3)4)35-28(36)38-6/h7-14,16,27H,1-6H3,(H,35,36).

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

methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 555.02 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 166068354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).