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

C35H39ClF2N2O7 — CID 166068366

IUPACmethyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCOC(=O)NC(C(C)(C)C)C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCOC3CCCCO3)c2F)O1
InChIInChI=1S/C35H39ClF2N2O7/c1-34(2,3)32(40-33(42)43-4)35(20-10-6-5-7-11-20)19-22-25(47-35)18-23(37)29(36)27(22)28-21(31(39)41)13-14-24(30(28)38)44-16-17-46-26-12-8-9-15-45-26/h5-7,10-11,13-14,18,26,32H,8-9,12,15-17,19H2,1-4H3,(H2,39,41)(H,40,42)
InChIKeyRJIKESUHAFMXSH-UHFFFAOYSA-N
MW673.15 g/mol
LogP6.91
Rot. Bonds10

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

methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 166068366) has the molecular formula C35H39ClF2N2O7 and a molecular weight of 673.15 g/mol. Its IUPAC name is methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
PubChem CID166068366
Molecular FormulaC35H39ClF2N2O7
Molecular Weight673.15 g/mol
Exact Mass672.24
IUPAC Namemethyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCOC(=O)NC(C(C)(C)C)C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCOC3CCCCO3)c2F)O1
InChIInChI=1S/C35H39ClF2N2O7/c1-34(2,3)32(40-33(42)43-4)35(20-10-6-5-7-11-20)19-22-25(47-35)18-23(37)29(36)27(22)28-21(31(39)41)13-14-24(30(28)38)44-16-17-46-26-12-8-9-15-45-26/h5-7,10-11,13-14,18,26,32H,8-9,12,15-17,19H2,1-4H3,(H2,39,41)(H,40,42)
InChIKeyRJIKESUHAFMXSH-UHFFFAOYSA-N
XLogP6.91
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.15
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (CID 166068366) is methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is COC(=O)NC(C(C)(C)C)C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCOC3CCCCO3)c2F)O1.
What is the InChIKey of methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is RJIKESUHAFMXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF2N2O7/c1-34(2,3)32(40-33(42)43-4)35(20-10-6-5-7-11-20)19-22-25(47-35)18-23(37)29(36)27(22)28-21(31(39)41)13-14-24(30(28)38)44-16-17-46-26-12-8-9-15-45-26/h5-7,10-11,13-14,18,26,32H,8-9,12,15-17,19H2,1-4H3,(H2,39,41)(H,40,42).
What are the key properties of methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?
methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 673.15 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 166068366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).