7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid

C25H36ClNO3 — CID 24811839

IUPAC7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid
SMILESCC(C)(C)CCCC(O)c1ccc(N2CCC(Cl)C2C#CCCCCC(=O)O)cc1
InChIInChI=1S/C25H36ClNO3/c1-25(2,3)17-8-10-23(28)19-12-14-20(15-13-19)27-18-16-21(26)22(27)9-6-4-5-7-11-24(29)30/h12-15,21-23,28H,4-5,7-8,10-11,16-18H2,1-3H3,(H,29,30)
InChIKeyFTKLPCFHSRIIDD-UHFFFAOYSA-N
MW434.02 g/mol
LogP5.77
Rot. Bonds9

About 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid

7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid (PubChem CID 24811839) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid.

Molecular Properties

Compound Name7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid
PubChem CID24811839
Molecular FormulaC25H36ClNO3
Molecular Weight434.02 g/mol
Exact Mass433.24
IUPAC Name7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid
SMILESCC(C)(C)CCCC(O)c1ccc(N2CCC(Cl)C2C#CCCCCC(=O)O)cc1
InChIInChI=1S/C25H36ClNO3/c1-25(2,3)17-8-10-23(28)19-12-14-20(15-13-19)27-18-16-21(26)22(27)9-6-4-5-7-11-24(29)30/h12-15,21-23,28H,4-5,7-8,10-11,16-18H2,1-3H3,(H,29,30)
InChIKeyFTKLPCFHSRIIDD-UHFFFAOYSA-N
XLogP5.77
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?
The IUPAC name of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid (CID 24811839) is 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid.
What is the SMILES notation for 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?
The canonical SMILES for 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid is CC(C)(C)CCCC(O)c1ccc(N2CCC(Cl)C2C#CCCCCC(=O)O)cc1.
What is the InChIKey of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?
The InChIKey is FTKLPCFHSRIIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO3/c1-25(2,3)17-8-10-23(28)19-12-14-20(15-13-19)27-18-16-21(26)22(27)9-6-4-5-7-11-24(29)30/h12-15,21-23,28H,4-5,7-8,10-11,16-18H2,1-3H3,(H,29,30).
What are the key properties of 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid?
7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid has a molecular weight of 434.02 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid is sourced from PubChem (CID 24811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).