4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride

C18H16Cl2O8 — CID 175770469

IUPAC4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
SMILESCOC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O.Cl.Cl
InChIInChI=1S/C18H14O8.2ClH/c1-25-17(23)13-7-9(3-5-11(13)15(19)20)10-4-6-12(16(21)22)14(8-10)18(24)26-2;;/h3-8H,1-2H3,(H,19,20)(H,21,22);2*1H
InChIKeyUHDNQBXOMNJFKA-UHFFFAOYSA-N
MW431.22 g/mol
LogP3.17
Rot. Bonds5

About 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride

4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride (PubChem CID 175770469) has the molecular formula C18H16Cl2O8 and a molecular weight of 431.22 g/mol. Its IUPAC name is 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
PubChem CID175770469
Molecular FormulaC18H16Cl2O8
Molecular Weight431.22 g/mol
Exact Mass430.02
IUPAC Name4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
SMILESCOC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O.Cl.Cl
InChIInChI=1S/C18H14O8.2ClH/c1-25-17(23)13-7-9(3-5-11(13)15(19)20)10-4-6-12(16(21)22)14(8-10)18(24)26-2;;/h3-8H,1-2H3,(H,19,20)(H,21,22);2*1H
InChIKeyUHDNQBXOMNJFKA-UHFFFAOYSA-N
XLogP3.17
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid
CID 164706225
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride?
The IUPAC name of 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride (CID 175770469) is 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride.
What is the SMILES notation for 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride?
The canonical SMILES for 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride is COC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O.Cl.Cl.
What is the InChIKey of 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride?
The InChIKey is UHDNQBXOMNJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.2ClH/c1-25-17(23)13-7-9(3-5-11(13)15(19)20)10-4-6-12(16(21)22)14(8-10)18(24)26-2;;/h3-8H,1-2H3,(H,19,20)(H,21,22);2*1H.
What are the key properties of 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride?
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride has a molecular weight of 431.22 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride is sourced from PubChem (CID 175770469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).