tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate

C29H27ClF2N2O4 — CID 168860401

IUPACtert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(CN(C)C(=O)OC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C29H27ClF2N2O4/c1-28(2,3)38-27(35)34(4)16-29(18-9-7-6-8-10-18)14-19-22(37-29)13-20(31)25(30)24(19)23-17(15-33)11-12-21(36-5)26(23)32/h6-13H,14,16H2,1-5H3
InChIKeyXRBIKVJFGKGBAN-UHFFFAOYSA-N
MW540.99 g/mol
LogP6.86
Rot. Bonds5

About tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate (PubChem CID 168860401) has the molecular formula C29H27ClF2N2O4 and a molecular weight of 540.99 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
PubChem CID168860401
Molecular FormulaC29H27ClF2N2O4
Molecular Weight540.99 g/mol
Exact Mass540.16
IUPAC Nametert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(CN(C)C(=O)OC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C29H27ClF2N2O4/c1-28(2,3)38-27(35)34(4)16-29(18-9-7-6-8-10-18)14-19-22(37-29)13-20(31)25(30)24(19)23-17(15-33)11-12-21(36-5)26(23)32/h6-13H,14,16H2,1-5H3
InChIKeyXRBIKVJFGKGBAN-UHFFFAOYSA-N
XLogP6.86
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate (CID 168860401) is tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate is COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(CN(C)C(=O)OC(C)(C)C)(c2ccccc2)O3)c1F.
What is the InChIKey of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
The InChIKey is XRBIKVJFGKGBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2O4/c1-28(2,3)38-27(35)34(4)16-29(18-9-7-6-8-10-18)14-19-22(37-29)13-20(31)25(30)24(19)23-17(15-33)11-12-21(36-5)26(23)32/h6-13H,14,16H2,1-5H3.
What are the key properties of tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate has a molecular weight of 540.99 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 168860401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).