[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate

C32H31ClF2N2O6 — CID 156855622

IUPAC[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
SMILESCC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(COC(N)=O)c1ccccc1
InChIInChI=1S/C32H31ClF2N2O6/c1-18(42-25-10-6-7-13-39-25)16-40-23-12-11-20(15-36)27(30(23)35)28-26-19(2)32(17-41-31(37)38,21-8-4-3-5-9-21)43-24(26)14-22(34)29(28)33/h3-5,8-9,11-12,14,18-19,25H,6-7,10,13,16-17H2,1-2H3,(H2,37,38)/t18-,19?,25-,32?/m0/s1
InChIKeyGTXGTADAIYCBGB-VGYVAEHSSA-N
MW613.06 g/mol
LogP6.95
Rot. Bonds9

About [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate

[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate (PubChem CID 156855622) has the molecular formula C32H31ClF2N2O6 and a molecular weight of 613.06 g/mol. Its IUPAC name is [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate.

Molecular Properties

Compound Name[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
PubChem CID156855622
Molecular FormulaC32H31ClF2N2O6
Molecular Weight613.06 g/mol
Exact Mass612.18
IUPAC Name[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
SMILESCC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(COC(N)=O)c1ccccc1
InChIInChI=1S/C32H31ClF2N2O6/c1-18(42-25-10-6-7-13-39-25)16-40-23-12-11-20(15-36)27(30(23)35)28-26-19(2)32(17-41-31(37)38,21-8-4-3-5-9-21)43-24(26)14-22(34)29(28)33/h3-5,8-9,11-12,14,18-19,25H,6-7,10,13,16-17H2,1-2H3,(H2,37,38)/t18-,19?,25-,32?/m0/s1
InChIKeyGTXGTADAIYCBGB-VGYVAEHSSA-N
XLogP6.95
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.06
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
The IUPAC name of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate (CID 156855622) is [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate.
What is the SMILES notation for [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
The canonical SMILES for [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate is CC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(COC(N)=O)c1ccccc1.
What is the InChIKey of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
The InChIKey is GTXGTADAIYCBGB-VGYVAEHSSA-N. The full InChI is InChI=1S/C32H31ClF2N2O6/c1-18(42-25-10-6-7-13-39-25)16-40-23-12-11-20(15-36)27(30(23)35)28-26-19(2)32(17-41-31(37)38,21-8-4-3-5-9-21)43-24(26)14-22(34)29(28)33/h3-5,8-9,11-12,14,18-19,25H,6-7,10,13,16-17H2,1-2H3,(H2,37,38)/t18-,19?,25-,32?/m0/s1.
What are the key properties of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate has a molecular weight of 613.06 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate is sourced from PubChem (CID 156855622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).