2-(3,4-diethoxybenzoyl)benzoic acid

C18H18O5 — CID 2461363

IUPAC2-(3,4-diethoxybenzoyl)benzoic acid
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC
InChIInChI=1S/C18H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyOBLVZWVKNCXJKD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.41
Rot. Bonds7

About 2-(3,4-diethoxybenzoyl)benzoic acid

2-(3,4-diethoxybenzoyl)benzoic acid (PubChem CID 2461363) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3,4-diethoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3,4-diethoxybenzoyl)benzoic acid
PubChem CID2461363
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-(3,4-diethoxybenzoyl)benzoic acid
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC
InChIInChI=1S/C18H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyOBLVZWVKNCXJKD-UHFFFAOYSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxybenzoyl)benzoic acid?
The IUPAC name of 2-(3,4-diethoxybenzoyl)benzoic acid (CID 2461363) is 2-(3,4-diethoxybenzoyl)benzoic acid.
What is the SMILES notation for 2-(3,4-diethoxybenzoyl)benzoic acid?
The canonical SMILES for 2-(3,4-diethoxybenzoyl)benzoic acid is CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxybenzoyl)benzoic acid?
The InChIKey is OBLVZWVKNCXJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-11H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,4-diethoxybenzoyl)benzoic acid?
2-(3,4-diethoxybenzoyl)benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxybenzoyl)benzoic acid is sourced from PubChem (CID 2461363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).