(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone

C22H22ClNO5 — CID 110164777

IUPAC(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)oc12
InChIInChI=1S/C22H22ClNO5/c1-22(26)13-24(9-8-19(22)28-16-6-4-3-5-7-16)21(25)18-11-14-10-15(23)12-17(27-2)20(14)29-18/h3-7,10-12,19,26H,8-9,13H2,1-2H3/t19-,22-/m0/s1
InChIKeyFMASNAZHQJRTQD-UGKGYDQZSA-N
MW415.87 g/mol
LogP4.14
Rot. Bonds4

About (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone

(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone (PubChem CID 110164777) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
PubChem CID110164777
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)oc12
InChIInChI=1S/C22H22ClNO5/c1-22(26)13-24(9-8-19(22)28-16-6-4-3-5-7-16)21(25)18-11-14-10-15(23)12-17(27-2)20(14)29-18/h3-7,10-12,19,26H,8-9,13H2,1-2H3/t19-,22-/m0/s1
InChIKeyFMASNAZHQJRTQD-UGKGYDQZSA-N
XLogP4.14
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-fluorophenyl)furan-2-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164757
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96580239
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138384271
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 157014808
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146823
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110147158
tert-butyl (3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 110145824

Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The IUPAC name of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone (CID 110164777) is (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone is COc1cc(Cl)cc2cc(C(=O)N3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)oc12.
What is the InChIKey of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The InChIKey is FMASNAZHQJRTQD-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-22(26)13-24(9-8-19(22)28-16-6-4-3-5-7-16)21(25)18-11-14-10-15(23)12-17(27-2)20(14)29-18/h3-7,10-12,19,26H,8-9,13H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone has a molecular weight of 415.87 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone is sourced from PubChem (CID 110164777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).