3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid

C20H23ClO4 — CID 20988297

IUPAC3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
SMILESCCCOc1c(Cl)cc(CC(C(=O)O)c2ccccc2)cc1OCC
InChIInChI=1S/C20H23ClO4/c1-3-10-25-19-17(21)12-14(13-18(19)24-4-2)11-16(20(22)23)15-8-6-5-7-9-15/h5-9,12-13,16H,3-4,10-11H2,1-2H3,(H,22,23)
InChIKeyCNUAPNIJRMQFKK-UHFFFAOYSA-N
MW362.85 g/mol
LogP4.94
Rot. Bonds9

About 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid

3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid (PubChem CID 20988297) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
PubChem CID20988297
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Name3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
SMILESCCCOc1c(Cl)cc(CC(C(=O)O)c2ccccc2)cc1OCC
InChIInChI=1S/C20H23ClO4/c1-3-10-25-19-17(21)12-14(13-18(19)24-4-2)11-16(20(22)23)15-8-6-5-7-9-15/h5-9,12-13,16H,3-4,10-11H2,1-2H3,(H,22,23)
InChIKeyCNUAPNIJRMQFKK-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
CID 20986038
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681743
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
CID 83953274
N-(2-amino-2-oxo-1-phenylethyl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51308756
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
4-(3-chloro-5-ethoxy-4-propoxyphenyl)butan-2-amine
CID 83952634

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid (CID 20988297) is 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid is CCCOc1c(Cl)cc(CC(C(=O)O)c2ccccc2)cc1OCC.
What is the InChIKey of 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid?
The InChIKey is CNUAPNIJRMQFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-3-10-25-19-17(21)12-14(13-18(19)24-4-2)11-16(20(22)23)15-8-6-5-7-9-15/h5-9,12-13,16H,3-4,10-11H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid?
3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid has a molecular weight of 362.85 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 20988297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).