3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid

C17H18O4 — CID 18682979

IUPAC3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(CC(O)O)c2)c1
InChIInChI=1S/C17H18O4/c18-16(19)11-14-5-1-3-12(9-14)7-8-13-4-2-6-15(10-13)17(20)21/h1-6,9-10,16,18-19H,7-8,11H2,(H,20,21)
InChIKeyVEAYLIIEGQNVFD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.02
Rot. Bonds6

About 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid

3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid (PubChem CID 18682979) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
PubChem CID18682979
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(CC(O)O)c2)c1
InChIInChI=1S/C17H18O4/c18-16(19)11-14-5-1-3-12(9-14)7-8-13-4-2-6-15(10-13)17(20)21/h1-6,9-10,16,18-19H,7-8,11H2,(H,20,21)
InChIKeyVEAYLIIEGQNVFD-UHFFFAOYSA-N
XLogP2.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
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CID 84658380
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CID 174573518
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-(3-hydroxypentyl)benzoic acid
CID 174536442
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
2-[3-[2-(3-phenacylphenyl)ethyl]phenyl]-1-phenylethanone
CID 10740738
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
3-(2-nitroethyl)benzoic acid
CID 55250732
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-(2,5,5-trifluoropent-3-enyl)benzoic acid
CID 175473625

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid (CID 18682979) is 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid is O=C(O)c1cccc(CCc2cccc(CC(O)O)c2)c1.
What is the InChIKey of 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid?
The InChIKey is VEAYLIIEGQNVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c18-16(19)11-14-5-1-3-12(9-14)7-8-13-4-2-6-15(10-13)17(20)21/h1-6,9-10,16,18-19H,7-8,11H2,(H,20,21).
What are the key properties of 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid?
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 18682979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).