4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid

C17H12O7 — CID 175290504

IUPAC4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H12O7/c1-23-15(20)12-3-2-4-13(9-12)17(22)24-16(21)11-7-5-10(6-8-11)14(18)19/h2-9H,1H3,(H,18,19)
InChIKeyAJLBMWCNEOZDSS-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.17
Rot. Bonds4

About 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid

4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid (PubChem CID 175290504) has the molecular formula C17H12O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
PubChem CID175290504
Molecular FormulaC17H12O7
Molecular Weight328.28 g/mol
Exact Mass328.06
IUPAC Name4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H12O7/c1-23-15(20)12-3-2-4-13(9-12)17(22)24-16(21)11-7-5-10(6-8-11)14(18)19/h2-9H,1H3,(H,18,19)
InChIKeyAJLBMWCNEOZDSS-UHFFFAOYSA-N
XLogP2.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
CID 70265363
CID 70265363
CID 159558349
CID 159558349
ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
CID 144908401
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
The IUPAC name of 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid (CID 175290504) is 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid is COC(=O)c1cccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
The InChIKey is AJLBMWCNEOZDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O7/c1-23-15(20)12-3-2-4-13(9-12)17(22)24-16(21)11-7-5-10(6-8-11)14(18)19/h2-9H,1H3,(H,18,19).
What are the key properties of 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid has a molecular weight of 328.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 175290504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).