butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

C16H15ClO6 — CID 134540890

IUPACbutyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Cl)cc2c1
InChIInChI=1S/C16H15ClO6/c1-2-3-4-23-16(22)9-5-8-6-10(17)13(19)15(21)12(8)14(20)11(18)7-9/h5-7,19,21H,2-4H2,1H3,(H,18,20)
InChIKeyRBGGSQWGXKVDOF-UHFFFAOYSA-N
MW338.74 g/mol
LogP2.93
Rot. Bonds4

About butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 134540890) has the molecular formula C16H15ClO6 and a molecular weight of 338.74 g/mol. Its IUPAC name is butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namebutyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID134540890
Molecular FormulaC16H15ClO6
Molecular Weight338.74 g/mol
Exact Mass338.06
IUPAC Namebutyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Cl)cc2c1
InChIInChI=1S/C16H15ClO6/c1-2-3-4-23-16(22)9-5-8-6-10(17)13(19)15(21)12(8)14(20)11(18)7-9/h5-7,19,21H,2-4H2,1H3,(H,18,20)
InChIKeyRBGGSQWGXKVDOF-UHFFFAOYSA-N
XLogP2.93
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-deshydroxypyrogallin-4-carboxylate
CID 5098884
Ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 118722285
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid methyl ester
CID 11369024
Goupiolone A
CID 10423557
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid ethyl ester
CID 11471374
Propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 134542047
Butyl 2-fluoro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 134542122
Ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 134542218
Butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 134558344
Propyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 134558388
Ethyl 3,4-dihydroxy-2,7-dimethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 124132278
Ethyl 4,5-dihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylate
CID 11095874

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 134540890) is butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is CCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Cl)cc2c1.
What is the InChIKey of butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is RBGGSQWGXKVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6/c1-2-3-4-23-16(22)9-5-8-6-10(17)13(19)15(21)12(8)14(20)11(18)7-9/h5-7,19,21H,2-4H2,1H3,(H,18,20).
What are the key properties of butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 338.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 134540890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).