2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C19H20ClNO6 — CID 139598536

IUPAC2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC(C(=O)O)C4(CCOCC4)C3)oc12
InChIInChI=1S/C19H20ClNO6/c1-25-14-8-12(20)6-11-7-15(27-16(11)14)17(22)21-9-13(18(23)24)19(10-21)2-4-26-5-3-19/h6-8,13H,2-5,9-10H2,1H3,(H,23,24)
InChIKeyNIFVTKUINHBHTD-UHFFFAOYSA-N
MW393.82 g/mol
LogP3.05
Rot. Bonds3

About 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 139598536) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID139598536
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC(C(=O)O)C4(CCOCC4)C3)oc12
InChIInChI=1S/C19H20ClNO6/c1-25-14-8-12(20)6-11-7-15(27-16(11)14)17(22)21-9-13(18(23)24)19(10-21)2-4-26-5-3-19/h6-8,13H,2-5,9-10H2,1H3,(H,23,24)
InChIKeyNIFVTKUINHBHTD-UHFFFAOYSA-N
XLogP3.05
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
2-(3-fluoro-4-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809547
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
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
[(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)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
2-(6-chloro-2-methylquinoline-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138810347
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138807867
5-chloro-7-methoxy-1-benzofuran-2-carboxylate
CID 2060034

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 139598536) is 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is COc1cc(Cl)cc2cc(C(=O)N3CC(C(=O)O)C4(CCOCC4)C3)oc12.
What is the InChIKey of 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is NIFVTKUINHBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-25-14-8-12(20)6-11-7-15(27-16(11)14)17(22)21-9-13(18(23)24)19(10-21)2-4-26-5-3-19/h6-8,13H,2-5,9-10H2,1H3,(H,23,24).
What are the key properties of 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 393.82 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 139598536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).