2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid

C18H18O6 — CID 70042456

IUPAC2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)C(CO)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H18O6/c1-23-12-8-13(18(21)22)16(15(9-12)24-2)17(20)14(10-19)11-6-4-3-5-7-11/h3-9,14,19H,10H2,1-2H3,(H,21,22)
InChIKeyCEFAVGCBQWGIET-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.36
Rot. Bonds7

About 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid

2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid (PubChem CID 70042456) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid
PubChem CID70042456
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)C(CO)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H18O6/c1-23-12-8-13(18(21)22)16(15(9-12)24-2)17(20)14(10-19)11-6-4-3-5-7-11/h3-9,14,19H,10H2,1-2H3,(H,21,22)
InChIKeyCEFAVGCBQWGIET-UHFFFAOYSA-N
XLogP2.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570
2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid
CID 70040052
3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
CID 70362441
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638
(2R)-2-amino-1-(2,4-dimethoxyphenyl)-2-phenylethanone
CID 104890975
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methoxybenzamide
CID 39370043
3-hydroxy-1-(2-hydroxyphenyl)-2-phenylpropan-1-one
CID 175475394
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid?
The IUPAC name of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid (CID 70042456) is 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid?
The canonical SMILES for 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid is COc1cc(OC)c(C(=O)C(CO)c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid?
The InChIKey is CEFAVGCBQWGIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-23-12-8-13(18(21)22)16(15(9-12)24-2)17(20)14(10-19)11-6-4-3-5-7-11/h3-9,14,19H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid?
2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 70042456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).