4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C22H19ClN2O5 — CID 58905312

IUPAC4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H19ClN2O5/c1-13(14-6-8-15(9-7-14)22(27)28)25-20(26)19-10-16(23)12-24-21(19)30-18-5-3-4-17(11-18)29-2/h3-13H,1-2H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKeyWDNRZLVDQUAYSF-ZDUSSCGKSA-N
MW426.86 g/mol
LogP4.73
Rot. Bonds7

About 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58905312) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID58905312
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H19ClN2O5/c1-13(14-6-8-15(9-7-14)22(27)28)25-20(26)19-10-16(23)12-24-21(19)30-18-5-3-4-17(11-18)29-2/h3-13H,1-2H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKeyWDNRZLVDQUAYSF-ZDUSSCGKSA-N
XLogP4.73
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 58905312) is 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is COc1cccc(Oc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WDNRZLVDQUAYSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-13(14-6-8-15(9-7-14)22(27)28)25-20(26)19-10-16(23)12-24-21(19)30-18-5-3-4-17(11-18)29-2/h3-13H,1-2H3,(H,25,26)(H,27,28)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 426.86 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).