3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid

C18H16O6 — CID 19922000

IUPAC3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
SMILESCOC(=O)c1ccc(C(=O)c2ccc(O)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C18H16O6/c1-24-18(23)12-4-2-11(3-5-12)17(22)14-6-8-15(19)13(10-14)7-9-16(20)21/h2-6,8,10,19H,7,9H2,1H3,(H,20,21)
InChIKeyLZABMDRUHXBFGR-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.43
Rot. Bonds6

About 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid

3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid (PubChem CID 19922000) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
PubChem CID19922000
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
SMILESCOC(=O)c1ccc(C(=O)c2ccc(O)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C18H16O6/c1-24-18(23)12-4-2-11(3-5-12)17(22)14-6-8-15(19)13(10-14)7-9-16(20)21/h2-6,8,10,19H,7,9H2,1H3,(H,20,21)
InChIKeyLZABMDRUHXBFGR-UHFFFAOYSA-N
XLogP2.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-benzoyl-2-hydroxyphenyl)propanoic acid
CID 14089152
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
CID 14739656
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 4-(4-hydroxy-3-propylphenoxy)benzoate
CID 54381227
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595
methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate
CID 23021513
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid (CID 19922000) is 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid is COC(=O)c1ccc(C(=O)c2ccc(O)c(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid?
The InChIKey is LZABMDRUHXBFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-24-18(23)12-4-2-11(3-5-12)17(22)14-6-8-15(19)13(10-14)7-9-16(20)21/h2-6,8,10,19H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid?
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 19922000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).