5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide

C23H21ClN2O4 — CID 162763888

IUPAC5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccc(C#N)cc1-c1cc(Cl)cc2cc(C(=O)NC3CC(O)C3)oc12
InChIInChI=1S/C23H21ClN2O4/c1-12(2)29-20-4-3-13(11-25)5-18(20)19-8-15(24)6-14-7-21(30-22(14)19)23(28)26-16-9-17(27)10-16/h3-8,12,16-17,27H,9-10H2,1-2H3,(H,26,28)
InChIKeyPVANEXPBWDHVOM-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.67
Rot. Bonds5

About 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide

5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide (PubChem CID 162763888) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide
PubChem CID162763888
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccc(C#N)cc1-c1cc(Cl)cc2cc(C(=O)NC3CC(O)C3)oc12
InChIInChI=1S/C23H21ClN2O4/c1-12(2)29-20-4-3-13(11-25)5-18(20)19-8-15(24)6-14-7-21(30-22(14)19)23(28)26-16-9-17(27)10-16/h3-8,12,16-17,27H,9-10H2,1-2H3,(H,26,28)
InChIKeyPVANEXPBWDHVOM-UHFFFAOYSA-N
XLogP4.67
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-7-[2-(2-fluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 162763855
7-(2-chloro-5-cyanophenyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-1-benzofuran-2-carboxamide
CID 168284425
7-(5-cyano-2-isopropoxy-phenyl)-5-fluoro-N-(2-hydroxy-1,1-dimethyl-ethyl)benzofuran-2-carboxamide
CID 162763865
Cis-7-(5-cyano-2-isopropoxy-phenyl)-5-fluoro-N-(3-hydroxycyclobutyl) benzofuran-2-carboxamide
CID 162763867
Cis-7-(5-chloro-2-methoxy-phenyl)-5-fluoro-N-[3-(hydroxymethyl)cyclobutyl]be nzofuran-2-carboxamide
CID 162763869
N-[2-(4-chlorophenyl)-2-(morpholin-4-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16015181
7-chloro-N-(trans-4-hydroxycyclohexyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 23723269
7-(5-cyano-2-fluoro-phenyl)-N-[(1R,3S)-3-hydroxycyclopentyl] benzofuran-2-carboxamide
CID 162763838
7-(2-ethoxy-5-fluoro-phenyl)-N-[(1R,3S)-3-hydroxycyclopentyl] benzofuran-2-carboxamide
CID 162763840
7-(2,3-difluoro-6-methoxy-phenyl)-N-[(1R,3S)-3-hydroxycyclopentyl] benzofuran-2-carboxamide
CID 162763880
5-chloro-7-(5-cyano-2-methoxy-phenyl)-N-[(1R,3S)-3-hydroxycyclopentyl] benzofuran-2-carboxamide
CID 162763858
7-(2-chloro-5-cyano-phenyl)-N-[(1R,3S)-3-hydroxycyclopentyl] benzofuran-2-carboxamide
CID 162763873

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide (CID 162763888) is 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide is CC(C)Oc1ccc(C#N)cc1-c1cc(Cl)cc2cc(C(=O)NC3CC(O)C3)oc12.
What is the InChIKey of 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide?
The InChIKey is PVANEXPBWDHVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-12(2)29-20-4-3-13(11-25)5-18(20)19-8-15(24)6-14-7-21(30-22(14)19)23(28)26-16-9-17(27)10-16/h3-8,12,16-17,27H,9-10H2,1-2H3,(H,26,28).
What are the key properties of 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide?
5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide has a molecular weight of 424.88 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(5-cyano-2-propan-2-yloxyphenyl)-N-(3-hydroxycyclobutyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).