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

C24H24ClNO7 — CID 163025474

IUPAC7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCCc3ccc(O)c(O)c3)CC1C)C2=O
InChIInChI=1S/C24H24ClNO7/c1-12-8-14(26-7-6-13-4-5-15(27)16(28)9-13)10-19(29)24(12)23(30)20-17(31-2)11-18(32-3)21(25)22(20)33-24/h4-5,9-12,26-28H,6-8H2,1-3H3
InChIKeyWFXUVBWWHZRUNY-UHFFFAOYSA-N
MW473.91 g/mol
LogP3.41
Rot. Bonds6

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

7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163025474) has the molecular formula C24H24ClNO7 and a molecular weight of 473.91 g/mol. Its IUPAC name is 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID163025474
Molecular FormulaC24H24ClNO7
Molecular Weight473.91 g/mol
Exact Mass473.12
IUPAC Name7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCCc3ccc(O)c(O)c3)CC1C)C2=O
InChIInChI=1S/C24H24ClNO7/c1-12-8-14(26-7-6-13-4-5-15(27)16(28)9-13)10-19(29)24(12)23(30)20-17(31-2)11-18(32-3)21(25)22(20)33-24/h4-5,9-12,26-28H,6-8H2,1-3H3
InChIKeyWFXUVBWWHZRUNY-UHFFFAOYSA-N
XLogP3.41
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
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-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)-3'-(3-acetyl-4-hydroxyanilino)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429632
7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093153
(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
(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
7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093096
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093254
7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092909
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
3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 127253330

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 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) is 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-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-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-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(NCCc3ccc(O)c(O)c3)CC1C)C2=O.
What is the InChIKey of 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is WFXUVBWWHZRUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO7/c1-12-8-14(26-7-6-13-4-5-15(27)16(28)9-13)10-19(29)24(12)23(30)20-17(31-2)11-18(32-3)21(25)22(20)33-24/h4-5,9-12,26-28H,6-8H2,1-3H3.
What are the key properties of 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 473.91 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-[2-(3,4-dihydroxyphenyl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163025474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).