(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid

C17H16O6 — CID 86316243

IUPAC(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
SMILESCOc1ccc(COC(=O)[C@H](C(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16O6/c1-22-14-8-2-11(3-9-14)10-23-17(21)15(16(19)20)12-4-6-13(18)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyJHALLYTYXLWETG-HNNXBMFYSA-N
MW316.31 g/mol
LogP2.31
Rot. Bonds6

About (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid

(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid (PubChem CID 86316243) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
PubChem CID86316243
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
SMILESCOc1ccc(COC(=O)[C@H](C(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H16O6/c1-22-14-8-2-11(3-9-14)10-23-17(21)15(16(19)20)12-4-6-13(18)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyJHALLYTYXLWETG-HNNXBMFYSA-N
XLogP2.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
CID 12763322
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16577371
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid (CID 86316243) is (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid is COc1ccc(COC(=O)[C@H](C(=O)O)c2ccc(O)cc2)cc1.
What is the InChIKey of (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid?
The InChIKey is JHALLYTYXLWETG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16O6/c1-22-14-8-2-11(3-9-14)10-23-17(21)15(16(19)20)12-4-6-13(18)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid?
(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 86316243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).