4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid

C22H17Cl2NO4 — CID 11718930

IUPAC4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17Cl2NO4/c1-13(14-5-7-15(8-6-14)22(27)28)25-21(26)19-12-17(24)9-10-20(19)29-18-4-2-3-16(23)11-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKeyPSRWNAXGTLCGIF-ZDUSSCGKSA-N
MW430.29 g/mol
LogP5.97
Rot. Bonds6

About 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid (PubChem CID 11718930) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid
PubChem CID11718930
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17Cl2NO4/c1-13(14-5-7-15(8-6-14)22(27)28)25-21(26)19-12-17(24)9-10-20(19)29-18-4-2-3-16(23)11-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKeyPSRWNAXGTLCGIF-ZDUSSCGKSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid (CID 11718930) is 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is PSRWNAXGTLCGIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c1-13(14-5-7-15(8-6-14)22(27)28)25-21(26)19-12-17(24)9-10-20(19)29-18-4-2-3-16(23)11-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 430.29 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11718930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).