3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

C24H24Cl2N2O3 — CID 142045142

IUPAC3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H24Cl2N2O3/c25-20-13-19(14-21(26)16-20)18(15-24(29)30)12-17-5-7-22(8-6-17)31-11-3-10-28-23-4-1-2-9-27-23/h1-2,4-9,13-14,16,18H,3,10-12,15H2,(H,27,28)(H,29,30)
InChIKeyJPAFHYXWIVASQI-UHFFFAOYSA-N
MW459.37 g/mol
LogP6.07
Rot. Bonds11

About 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (PubChem CID 142045142) has the molecular formula C24H24Cl2N2O3 and a molecular weight of 459.37 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
PubChem CID142045142
Molecular FormulaC24H24Cl2N2O3
Molecular Weight459.37 g/mol
Exact Mass458.12
IUPAC Name3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H24Cl2N2O3/c25-20-13-19(14-21(26)16-20)18(15-24(29)30)12-17-5-7-22(8-6-17)31-11-3-10-28-23-4-1-2-9-27-23/h1-2,4-9,13-14,16,18H,3,10-12,15H2,(H,27,28)(H,29,30)
InChIKeyJPAFHYXWIVASQI-UHFFFAOYSA-N
XLogP6.07
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (CID 142045142) is 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The InChIKey is JPAFHYXWIVASQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3/c25-20-13-19(14-21(26)16-20)18(15-24(29)30)12-17-5-7-22(8-6-17)31-11-3-10-28-23-4-1-2-9-27-23/h1-2,4-9,13-14,16,18H,3,10-12,15H2,(H,27,28)(H,29,30).
What are the key properties of 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid has a molecular weight of 459.37 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 142045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).