2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione

C15H9Cl3O5 — CID 3955719

IUPAC2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione
SMILESCC1=C(Cl)C(O)=C(Cl)C(=O)C12Oc1cc(O)c(Cl)c(C)c1C2=O
InChIInChI=1S/C15H9Cl3O5/c1-4-8-7(3-6(19)9(4)16)23-15(13(8)21)5(2)10(17)12(20)11(18)14(15)22/h3,19-20H,1-2H3
InChIKeyRVTDBXFJFCDDRZ-UHFFFAOYSA-N
MW375.59 g/mol
LogP3.77
Rot. Bonds

About 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione

2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione (PubChem CID 3955719) has the molecular formula C15H9Cl3O5 and a molecular weight of 375.59 g/mol. Its IUPAC name is 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione.

Molecular Properties

Compound Name2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione
PubChem CID3955719
Molecular FormulaC15H9Cl3O5
Molecular Weight375.59 g/mol
Exact Mass373.95
IUPAC Name2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione
SMILESCC1=C(Cl)C(O)=C(Cl)C(=O)C12Oc1cc(O)c(Cl)c(C)c1C2=O
InChIInChI=1S/C15H9Cl3O5/c1-4-8-7(3-6(19)9(4)16)23-15(13(8)21)5(2)10(17)12(20)11(18)14(15)22/h3,19-20H,1-2H3
InChIKeyRVTDBXFJFCDDRZ-UHFFFAOYSA-N
XLogP3.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione?
The IUPAC name of 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione (CID 3955719) is 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione.
What is the SMILES notation for 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione?
The canonical SMILES for 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione is CC1=C(Cl)C(O)=C(Cl)C(=O)C12Oc1cc(O)c(Cl)c(C)c1C2=O.
What is the InChIKey of 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione?
The InChIKey is RVTDBXFJFCDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3O5/c1-4-8-7(3-6(19)9(4)16)23-15(13(8)21)5(2)10(17)12(20)11(18)14(15)22/h3,19-20H,1-2H3.
What are the key properties of 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione?
2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione has a molecular weight of 375.59 g/mol, XLogP of 3.77, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',4',5-trichloro-3',6-dihydroxy-4,5'-dimethylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione is sourced from PubChem (CID 3955719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).