4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid

C21H16Cl2O6 — CID 10646519

IUPAC4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid
SMILESCOC(=O)c1c(C(=O)O)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H16Cl2O6/c1-27-16-7-10-6-15(20(24)25)19(21(26)29-3)18(14(10)9-17(16)28-2)11-4-12(22)8-13(23)5-11/h4-9H,1-3H3,(H,24,25)
InChIKeyHNVGFXSXEQTWMJ-UHFFFAOYSA-N
MW435.26 g/mol
LogP5.32
Rot. Bonds5

About 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid

4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid (PubChem CID 10646519) has the molecular formula C21H16Cl2O6 and a molecular weight of 435.26 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid
PubChem CID10646519
Molecular FormulaC21H16Cl2O6
Molecular Weight435.26 g/mol
Exact Mass434.03
IUPAC Name4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid
SMILESCOC(=O)c1c(C(=O)O)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H16Cl2O6/c1-27-16-7-10-6-15(20(24)25)19(21(26)29-3)18(14(10)9-17(16)28-2)11-4-12(22)8-13(23)5-11/h4-9H,1-3H3,(H,24,25)
InChIKeyHNVGFXSXEQTWMJ-UHFFFAOYSA-N
XLogP5.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.26
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
CID 10840332
1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 139835013
dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate
CID 10788729
dimethyl 7-methoxy-6-propan-2-yloxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 22007344
2-(4-chlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 18073642
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
dimethyl 6,7-diethoxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 15224775
dimethyl 1-(2-bromo-4-pyridinyl)-7-methoxy-6-methylnaphthalene-2,3-dicarboxylate
CID 118054707
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate
CID 50915529
methyl 3-(benzoyloxymethyl)-6,7-dimethoxy-4-(2-phenylphenyl)naphthalene-2-carboxylate
CID 177436450
2-(3,4-dichlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 134913947

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid?
The IUPAC name of 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid (CID 10646519) is 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid is COC(=O)c1c(C(=O)O)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid?
The InChIKey is HNVGFXSXEQTWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O6/c1-27-16-7-10-6-15(20(24)25)19(21(26)29-3)18(14(10)9-17(16)28-2)11-4-12(22)8-13(23)5-11/h4-9H,1-3H3,(H,24,25).
What are the key properties of 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid?
4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid has a molecular weight of 435.26 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 10646519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).