8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

C17H12Cl2O7 — CID 70701961

IUPAC8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCOc1cc2c(c(C)c1C(=O)O)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C17H12Cl2O7/c1-5-10-15(12(19)13(20)11(5)18)26-14-6(2)9(16(21)22)7(24-3)4-8(14)25-17(10)23/h4,20H,1-3H3,(H,21,22)
InChIKeyWQNZSMVUUOVALR-UHFFFAOYSA-N
MW399.18 g/mol
LogP4.35
Rot. Bonds2

About 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 70701961) has the molecular formula C17H12Cl2O7 and a molecular weight of 399.18 g/mol. Its IUPAC name is 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

Compound Name8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
PubChem CID70701961
Molecular FormulaC17H12Cl2O7
Molecular Weight399.18 g/mol
Exact Mass398.00
IUPAC Name8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
SMILESCOc1cc2c(c(C)c1C(=O)O)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C17H12Cl2O7/c1-5-10-15(12(19)13(20)11(5)18)26-14-6(2)9(16(21)22)7(24-3)4-8(14)25-17(10)23/h4,20H,1-3H3,(H,21,22)
InChIKeyWQNZSMVUUOVALR-UHFFFAOYSA-N
XLogP4.35
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid with MolForge

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Related Compounds

8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
CID 579118
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
CID 163046834
9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 162968276
2-chloro-3-fluoro-6-hydroxy-5-methoxybenzoic acid
CID 117314957
2-amino-3-chloro-4,6-dimethoxybenzoic acid
CID 136575886
4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 137002655
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
ethyl 6-methoxy-4-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 23241620
3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 57357939
3-bromo-2,6-dihydroxy-4-methoxybenzoic acid
CID 139704344
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475

Frequently Asked Questions

What is the IUPAC name of 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The IUPAC name of 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 70701961) is 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.
What is the SMILES notation for 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The canonical SMILES for 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid is COc1cc2c(c(C)c1C(=O)O)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2.
What is the InChIKey of 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?
The InChIKey is WQNZSMVUUOVALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O7/c1-5-10-15(12(19)13(20)11(5)18)26-14-6(2)9(16(21)22)7(24-3)4-8(14)25-17(10)23/h4,20H,1-3H3,(H,21,22).
What are the key properties of 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?
8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 399.18 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 70701961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).