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

C29H29ClF2N2O5 — CID 156855513

IUPACmethyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOC(=O)N(CC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC)c2F)O1)C(C)(C)C
InChIInChI=1S/C29H29ClF2N2O5/c1-28(2,3)34(27(36)38-5)15-29(16-9-7-6-8-10-16)14-18-21(39-29)13-19(31)24(30)22(18)23-17(26(33)35)11-12-20(37-4)25(23)32/h6-13H,14-15H2,1-5H3,(H2,33,35)
InChIKeySFWQBRNFOGCLQY-UHFFFAOYSA-N
MW559.01 g/mol
LogP6.09
Rot. Bonds6

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

methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 156855513) has the molecular formula C29H29ClF2N2O5 and a molecular weight of 559.01 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID156855513
Molecular FormulaC29H29ClF2N2O5
Molecular Weight559.01 g/mol
Exact Mass558.17
IUPAC Namemethyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOC(=O)N(CC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC)c2F)O1)C(C)(C)C
InChIInChI=1S/C29H29ClF2N2O5/c1-28(2,3)34(27(36)38-5)15-29(16-9-7-6-8-10-16)14-18-21(39-29)13-19(31)24(30)22(18)23-17(26(33)35)11-12-20(37-4)25(23)32/h6-13H,14-15H2,1-5H3,(H2,33,35)
InChIKeySFWQBRNFOGCLQY-UHFFFAOYSA-N
XLogP6.09
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 156855513) is methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is COC(=O)N(CC1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC)c2F)O1)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is SFWQBRNFOGCLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O5/c1-28(2,3)34(27(36)38-5)15-29(16-9-7-6-8-10-16)14-18-21(39-29)13-19(31)24(30)22(18)23-17(26(33)35)11-12-20(37-4)25(23)32/h6-13H,14-15H2,1-5H3,(H2,33,35).
What are the key properties of methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 559.01 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 156855513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).