acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one

C52H33Cl3O14 — CID 158409116

IUPACacetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
SMILESCC(=O)O.CC(=O)O.O=C1OC2(c3ccc(O)cc3Oc3c2ccc2c(Cl)c(O)c(Cl)cc32)c2ccccc21.O=C1OC2(c3ccc(O)cc3Oc3c2ccc2cc(O)c(Cl)cc32)c2ccccc21
InChIInChI=1S/C24H12Cl2O5.C24H13ClO5.2C2H4O2/c25-18-10-14-12(20(26)21(18)28)6-8-17-22(14)30-19-9-11(27)5-7-16(19)24(17)15-4-2-1-3-13(15)23(29)31-24;25-19-11-15-12(9-20(19)27)5-7-18-22(15)29-21-10-13(26)6-8-17(21)24(18)16-4-2-1-3-14(16)23(28)30-24;2*1-2(3)4/h1-10,27-28H;1-11,26-27H;2*1H3,(H,3,4)
InChIKeyYZVNFEVDAGAXIC-UHFFFAOYSA-N
MW988.18 g/mol
LogP11.78
Rot. Bonds

About acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one

acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one (PubChem CID 158409116) has the molecular formula C52H33Cl3O14 and a molecular weight of 988.18 g/mol. Its IUPAC name is acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one.

Molecular Properties

Compound Nameacetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
PubChem CID158409116
Molecular FormulaC52H33Cl3O14
Molecular Weight988.18 g/mol
Exact Mass986.09
IUPAC Nameacetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
SMILESCC(=O)O.CC(=O)O.O=C1OC2(c3ccc(O)cc3Oc3c2ccc2c(Cl)c(O)c(Cl)cc32)c2ccccc21.O=C1OC2(c3ccc(O)cc3Oc3c2ccc2cc(O)c(Cl)cc32)c2ccccc21
InChIInChI=1S/C24H12Cl2O5.C24H13ClO5.2C2H4O2/c25-18-10-14-12(20(26)21(18)28)6-8-17-22(14)30-19-9-11(27)5-7-16(19)24(17)15-4-2-1-3-13(15)23(29)31-24;25-19-11-15-12(9-20(19)27)5-7-18-22(15)29-21-10-13(26)6-8-17(21)24(18)16-4-2-1-3-14(16)23(28)30-24;2*1-2(3)4/h1-10,27-28H;1-11,26-27H;2*1H3,(H,3,4)
InChIKeyYZVNFEVDAGAXIC-UHFFFAOYSA-N
XLogP11.78
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.18
LogP ≤ 511.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one with MolForge

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Related Compounds

3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
bis(carbon dioxide);2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;7-chloronaphthalene-1,6-diol;2-(2,4-dihydroxybenzoyl)benzoic acid
CID 160688745
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
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
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123
3',10'-dihydroxy-3-oxospiro[2-benzofuran-1,7'-benzo[c]xanthene]-5-carboxylic acid
CID 101063624
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787

Frequently Asked Questions

What is the IUPAC name of acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The IUPAC name of acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one (CID 158409116) is acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one.
What is the SMILES notation for acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The canonical SMILES for acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one is CC(=O)O.CC(=O)O.O=C1OC2(c3ccc(O)cc3Oc3c2ccc2c(Cl)c(O)c(Cl)cc32)c2ccccc21.O=C1OC2(c3ccc(O)cc3Oc3c2ccc2cc(O)c(Cl)cc32)c2ccccc21.
What is the InChIKey of acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The InChIKey is YZVNFEVDAGAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2O5.C24H13ClO5.2C2H4O2/c25-18-10-14-12(20(26)21(18)28)6-8-17-22(14)30-19-9-11(27)5-7-16(19)24(17)15-4-2-1-3-13(15)23(29)31-24;25-19-11-15-12(9-20(19)27)5-7-18-22(15)29-21-10-13(26)6-8-17(21)24(18)16-4-2-1-3-14(16)23(28)30-24;2*1-2(3)4/h1-10,27-28H;1-11,26-27H;2*1H3,(H,3,4).
What are the key properties of acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one has a molecular weight of 988.18 g/mol, XLogP of 11.78, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one is sourced from PubChem (CID 158409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).