2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane

C23H18Cl2O4 — CID 143870805

IUPAC2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
SMILESCC.Cc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(O)cc1O2
InChIInChI=1S/C21H12Cl2O4.C2H6/c1-10-6-18-13(7-15(10)22)21(12-5-3-2-4-11(12)20(25)27-21)14-8-16(23)17(24)9-19(14)26-18;1-2/h2-9,24H,1H3;1-2H3
InChIKeyHNJUTKDDIRFVLJ-UHFFFAOYSA-N
MW429.30 g/mol
LogP6.60
Rot. Bonds

About 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane

2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane (PubChem CID 143870805) has the molecular formula C23H18Cl2O4 and a molecular weight of 429.30 g/mol. Its IUPAC name is 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane.

Molecular Properties

Compound Name2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
PubChem CID143870805
Molecular FormulaC23H18Cl2O4
Molecular Weight429.30 g/mol
Exact Mass428.06
IUPAC Name2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
SMILESCC.Cc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(O)cc1O2
InChIInChI=1S/C21H12Cl2O4.C2H6/c1-10-6-18-13(7-15(10)22)21(12-5-3-2-4-11(12)20(25)27-21)14-8-16(23)17(24)9-19(14)26-18;1-2/h2-9,24H,1H3;1-2H3
InChIKeyHNJUTKDDIRFVLJ-UHFFFAOYSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane
CID 143530748
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127

Frequently Asked Questions

What is the IUPAC name of 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
The IUPAC name of 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane (CID 143870805) is 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane.
What is the SMILES notation for 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
The canonical SMILES for 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane is CC.Cc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(O)cc1O2.
What is the InChIKey of 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
The InChIKey is HNJUTKDDIRFVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O4.C2H6/c1-10-6-18-13(7-15(10)22)21(12-5-3-2-4-11(12)20(25)27-21)14-8-16(23)17(24)9-19(14)26-18;1-2/h2-9,24H,1H3;1-2H3.
What are the key properties of 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane?
2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane has a molecular weight of 429.30 g/mol, XLogP of 6.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane is sourced from PubChem (CID 143870805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).