2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid

C16H12Cl3NO4 — CID 28677019

IUPAC2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H12Cl3NO4/c1-8(24-14-5-2-9(17)6-13(14)19)15(21)20-10-3-4-11(16(22)23)12(18)7-10/h2-8H,1H3,(H,20,21)(H,22,23)/t8-/m0/s1
InChIKeyUEHUOHQCPJGCQW-QMMMGPOBSA-N
MW388.63 g/mol
LogP4.75
Rot. Bonds5

About 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid

2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid (PubChem CID 28677019) has the molecular formula C16H12Cl3NO4 and a molecular weight of 388.63 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
PubChem CID28677019
Molecular FormulaC16H12Cl3NO4
Molecular Weight388.63 g/mol
Exact Mass386.98
IUPAC Name2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H12Cl3NO4/c1-8(24-14-5-2-9(17)6-13(14)19)15(21)20-10-3-4-11(16(22)23)12(18)7-10/h2-8H,1H3,(H,20,21)(H,22,23)/t8-/m0/s1
InChIKeyUEHUOHQCPJGCQW-QMMMGPOBSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]benzamide
CID 42561530
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
(2R)-2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1335441
N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2725599
(2R)-2-(2,4-dichlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 7723467
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237
(2R)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867630
(2S)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867631
(2R)-2-(2,4-dichlorophenoxy)-N-(3-methylphenyl)propanamide
CID 2164297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid (CID 28677019) is 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid?
The InChIKey is UEHUOHQCPJGCQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12Cl3NO4/c1-8(24-14-5-2-9(17)6-13(14)19)15(21)20-10-3-4-11(16(22)23)12(18)7-10/h2-8H,1H3,(H,20,21)(H,22,23)/t8-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid?
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid has a molecular weight of 388.63 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid is sourced from PubChem (CID 28677019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).