2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate

C17H13Cl2O7- — CID 154586186

IUPAC2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate
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/p-1
InChIKeyAXIPUIQLQUNOCF-UHFFFAOYSA-M
MW400.19 g/mol
LogP2.81
Rot. Bonds4

About 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate

2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate (PubChem CID 154586186) has the molecular formula C17H13Cl2O7- and a molecular weight of 400.19 g/mol. Its IUPAC name is 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate.

Molecular Properties

Compound Name2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate
PubChem CID154586186
Molecular FormulaC17H13Cl2O7-
Molecular Weight400.19 g/mol
Exact Mass399.00
IUPAC Name2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate
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/p-1
InChIKeyAXIPUIQLQUNOCF-UHFFFAOYSA-M
XLogP2.81
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CID 139683765
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-propoxybenzoate
CID 139683762
methyl 2-acetyl-5-chloro-3-methoxybenzoate
CID 169313792
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoic acid
CID 139583434
methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 156581974
methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 100640923
methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate
CID 71595403
methyl 3-chloro-5-(3,5-dimethylphenyl)-2-hydroxy-4-methylbenzoate
CID 138970451
3-chloro-6-methoxy-N',2,4-trimethylbenzohydrazide
CID 116846890
(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
CID 23757122
4-hydroxy-2,6-dimethoxybenzohydrazide
CID 59092606

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate?
The IUPAC name of 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate (CID 154586186) is 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate.
What is the SMILES notation for 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate?
The canonical SMILES for 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate is COC(=O)c1cc(O)cc(OC)c1C(=O)c1c([O-])c(Cl)c(C)c(Cl)c1O.
What is the InChIKey of 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate?
The InChIKey is AXIPUIQLQUNOCF-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate?
2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate has a molecular weight of 400.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate is sourced from PubChem (CID 154586186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).