3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid

C17H16O6 — CID 141111716

IUPAC3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(CC(O)C(=O)O)cc2)c1
InChIInChI=1S/C17H16O6/c18-15(17(21)22)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)16(19)20/h1-8,15,18H,9-10H2,(H,19,20)(H,21,22)
InChIKeyBSZRSRXWYROHGL-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.95
Rot. Bonds7

About 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid

3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid (PubChem CID 141111716) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
PubChem CID141111716
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(CC(O)C(=O)O)cc2)c1
InChIInChI=1S/C17H16O6/c18-15(17(21)22)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)16(19)20/h1-8,15,18H,9-10H2,(H,19,20)(H,21,22)
InChIKeyBSZRSRXWYROHGL-UHFFFAOYSA-N
XLogP1.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
CID 58156785
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
4-phenylmethoxybenzoic acid
CID 68896574
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
3-(1-benzofuran-6-yloxymethyl)benzoic acid
CID 155153911

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid (CID 141111716) is 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(CC(O)C(=O)O)cc2)c1.
What is the InChIKey of 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid?
The InChIKey is BSZRSRXWYROHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c18-15(17(21)22)9-11-4-6-14(7-5-11)23-10-12-2-1-3-13(8-12)16(19)20/h1-8,15,18H,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid?
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid has a molecular weight of 316.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 141111716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).