2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid

C18H18O5 — CID 142766053

IUPAC2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18O5/c19-17(20)15(11-13-7-3-1-4-8-13)23-16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)
InChIKeyAXFJWCNTROVROD-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.39
Rot. Bonds8

About 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid

2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid (PubChem CID 142766053) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
PubChem CID142766053
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18O5/c19-17(20)15(11-13-7-3-1-4-8-13)23-16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)
InChIKeyAXFJWCNTROVROD-UHFFFAOYSA-N
XLogP2.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
carbamoyl 2-carbamoyloxy-3-phenylpropanoate
CID 158081056
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
3-aminooxy-4-phenylbutan-2-one
CID 177137013

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid?
The IUPAC name of 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid (CID 142766053) is 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid?
The InChIKey is AXFJWCNTROVROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c19-17(20)15(11-13-7-3-1-4-8-13)23-16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid?
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid is sourced from PubChem (CID 142766053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).