4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid

C26H24N2O3 — CID 118326501

IUPAC4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid
SMILESN#CC1(c2ccc(-c3ccncc3COc3ccc(CCCC(=O)O)cc3)cc2)CC1
InChIInChI=1S/C26H24N2O3/c27-18-26(13-14-26)22-8-6-20(7-9-22)24-12-15-28-16-21(24)17-31-23-10-4-19(5-11-23)2-1-3-25(29)30/h4-12,15-16H,1-3,13-14,17H2,(H,29,30)
InChIKeyYDHGYDLSEWNMSU-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.29
Rot. Bonds9

About 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid

4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid (PubChem CID 118326501) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid
PubChem CID118326501
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid
SMILESN#CC1(c2ccc(-c3ccncc3COc3ccc(CCCC(=O)O)cc3)cc2)CC1
InChIInChI=1S/C26H24N2O3/c27-18-26(13-14-26)22-8-6-20(7-9-22)24-12-15-28-16-21(24)17-31-23-10-4-19(5-11-23)2-1-3-25(29)30/h4-12,15-16H,1-3,13-14,17H2,(H,29,30)
InChIKeyYDHGYDLSEWNMSU-UHFFFAOYSA-N
XLogP5.29
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid (CID 118326501) is 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid is N#CC1(c2ccc(-c3ccncc3COc3ccc(CCCC(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid?
The InChIKey is YDHGYDLSEWNMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c27-18-26(13-14-26)22-8-6-20(7-9-22)24-12-15-28-16-21(24)17-31-23-10-4-19(5-11-23)2-1-3-25(29)30/h4-12,15-16H,1-3,13-14,17H2,(H,29,30).
What are the key properties of 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid?
4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(1-cyanocyclopropyl)phenyl]-3-pyridinyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).