7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C19H22ClNO6 — CID 163093153

IUPAC7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCC(C)O)CC1C)C2=O
InChIInChI=1S/C19H22ClNO6/c1-9-5-11(21-8-10(2)22)6-14(23)19(9)18(24)15-12(25-3)7-13(26-4)16(20)17(15)27-19/h6-7,9-10,21-22H,5,8H2,1-4H3
InChIKeyZVTBQAHEYLNPEF-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.13
Rot. Bonds5

About 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163093153) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID163093153
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Name7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCC(C)O)CC1C)C2=O
InChIInChI=1S/C19H22ClNO6/c1-9-5-11(21-8-10(2)22)6-14(23)19(9)18(24)15-12(25-3)7-13(26-4)16(20)17(15)27-19/h6-7,9-10,21-22H,5,8H2,1-4H3
InChIKeyZVTBQAHEYLNPEF-UHFFFAOYSA-N
XLogP2.13
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253251
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
CID 127253356
7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092909
7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163025474
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093254
4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide
CID 163046589
(2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253596
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253107
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253155
N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
CID 163092680
(2S,5'R)-3'-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253346
7-chloro-3'-[2-(difluoromethoxy)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162879916

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163093153) is 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCC(C)O)CC1C)C2=O.
What is the InChIKey of 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is ZVTBQAHEYLNPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO6/c1-9-5-11(21-8-10(2)22)6-14(23)19(9)18(24)15-12(25-3)7-13(26-4)16(20)17(15)27-19/h6-7,9-10,21-22H,5,8H2,1-4H3.
What are the key properties of 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 395.84 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163093153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).