3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid

C17H16ClFO4 — CID 83953274

IUPAC3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2ccc(F)cc2)cc(Cl)c1O
InChIInChI=1S/C17H16ClFO4/c1-2-23-15-9-10(8-14(18)16(15)20)7-13(17(21)22)11-3-5-12(19)6-4-11/h3-6,8-9,13,20H,2,7H2,1H3,(H,21,22)
InChIKeyYRVRBYDTEGTLKX-UHFFFAOYSA-N
MW338.76 g/mol
LogP3.99
Rot. Bonds6

About 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid

3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid (PubChem CID 83953274) has the molecular formula C17H16ClFO4 and a molecular weight of 338.76 g/mol. Its IUPAC name is 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
PubChem CID83953274
Molecular FormulaC17H16ClFO4
Molecular Weight338.76 g/mol
Exact Mass338.07
IUPAC Name3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2ccc(F)cc2)cc(Cl)c1O
InChIInChI=1S/C17H16ClFO4/c1-2-23-15-9-10(8-14(18)16(15)20)7-13(17(21)22)11-3-5-12(19)6-4-11/h3-6,8-9,13,20H,2,7H2,1H3,(H,21,22)
InChIKeyYRVRBYDTEGTLKX-UHFFFAOYSA-N
XLogP3.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
CID 20986038
3-(3-chloro-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
CID 83952263
3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
CID 20988297
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
3-(3-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83952274
3-(6-chloro-3-pyridinyl)-2-(4-fluorophenyl)propanoic acid
CID 83066559
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol
CID 83977198
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 137079049

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid (CID 83953274) is 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid is CCOc1cc(CC(C(=O)O)c2ccc(F)cc2)cc(Cl)c1O.
What is the InChIKey of 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid?
The InChIKey is YRVRBYDTEGTLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO4/c1-2-23-15-9-10(8-14(18)16(15)20)7-13(17(21)22)11-3-5-12(19)6-4-11/h3-6,8-9,13,20H,2,7H2,1H3,(H,21,22).
What are the key properties of 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid?
3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid has a molecular weight of 338.76 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 83953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).