3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

C28H28N2O3 — CID 142045132

IUPAC3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C28H28N2O3/c31-28(32)20-25(24-12-11-22-6-1-2-7-23(22)19-24)18-21-9-13-26(14-10-21)33-17-5-16-30-27-8-3-4-15-29-27/h1-4,6-15,19,25H,5,16-18,20H2,(H,29,30)(H,31,32)
InChIKeyJJHCCVDELSSECX-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.92
Rot. Bonds11

About 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid

3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (PubChem CID 142045132) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
PubChem CID142045132
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C28H28N2O3/c31-28(32)20-25(24-12-11-22-6-1-2-7-23(22)19-24)18-21-9-13-26(14-10-21)33-17-5-16-30-27-8-3-4-15-29-27/h1-4,6-15,19,25H,5,16-18,20H2,(H,29,30)(H,31,32)
InChIKeyJJHCCVDELSSECX-UHFFFAOYSA-N
XLogP5.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.92
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-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The IUPAC name of 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid (CID 142045132) is 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The canonical SMILES for 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
The InChIKey is JJHCCVDELSSECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-28(32)20-25(24-12-11-22-6-1-2-7-23(22)19-24)18-21-9-13-26(14-10-21)33-17-5-16-30-27-8-3-4-15-29-27/h1-4,6-15,19,25H,5,16-18,20H2,(H,29,30)(H,31,32).
What are the key properties of 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid?
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid has a molecular weight of 440.54 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid is sourced from PubChem (CID 142045132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).