methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

C17H14Cl2O7 — CID 612831

IUPACmethyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILESCOC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3
InChIKeyAXIPUIQLQUNOCF-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate (PubChem CID 612831) has the molecular formula C17H14Cl2O7 and a molecular weight of 401.20 g/mol. Its IUPAC name is methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
PubChem CID612831
Molecular FormulaC17H14Cl2O7
Molecular Weight401.20 g/mol
Exact Mass400.01
IUPAC Namemethyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILESCOC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3
InChIKeyAXIPUIQLQUNOCF-UHFFFAOYSA-N
XLogP3.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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(5Z)-13-Chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The IUPAC name of methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate (CID 612831) is methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate.
What is the SMILES notation for methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The canonical SMILES for methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate is COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1O.
What is the InChIKey of methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The InChIKey is AXIPUIQLQUNOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3.
What are the key properties of methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate has a molecular weight of 401.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 612831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).