3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

C22H26ClNO5 — CID 21102606

IUPAC3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC(C)C(=O)N(CC)c2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C22H26ClNO5/c1-4-24(18-8-6-7-17(23)14-18)21(25)15(3)29-19-11-9-16(10-12-19)13-20(22(26)27)28-5-2/h6-12,14-15,20H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyBVXQTNSVWWEZIP-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.19
Rot. Bonds10

About 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (PubChem CID 21102606) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
PubChem CID21102606
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC(C)C(=O)N(CC)c2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C22H26ClNO5/c1-4-24(18-8-6-7-17(23)14-18)21(25)15(3)29-19-11-9-16(10-12-19)13-20(22(26)27)28-5-2/h6-12,14-15,20H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyBVXQTNSVWWEZIP-UHFFFAOYSA-N
XLogP4.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
(2S)-N-ethyl-2-phenoxy-N-phenylpropanamide
CID 670227
2-(3-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241068
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-phenylpropanoic acid
CID 54403311
4-[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 8608037
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750
(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 10366032
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (CID 21102606) is 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC(C)C(=O)N(CC)c2cccc(Cl)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The InChIKey is BVXQTNSVWWEZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-4-24(18-8-6-7-17(23)14-18)21(25)15(3)29-19-11-9-16(10-12-19)13-20(22(26)27)28-5-2/h6-12,14-15,20H,4-5,13H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid has a molecular weight of 419.91 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-chloro-N-ethylanilino)-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 21102606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).