2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid

C21H25NO3 — CID 13417319

IUPAC(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(C(CCC/C=C(\C1=CC=CC=C1)/C2=CN=CC=C2)C(=O)O)O
InChIInChI=1S/C21H25NO3/c1-21(2,25)19(20(23)24)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-22-15-17/h3-5,8-12,14-15,19,25H,6-7,13H2,1-2H3,(H,23,24)/b18-12+
InChIKeyOHSYBHSJIOQOHT-LDADJPATSA-N
MW339.40 g/mol
LogP4.00
Rot. Bonds8

About 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid

2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid (PubChem CID 13417319) has the molecular formula C21H25NO3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
PubChem CID13417319
Molecular FormulaC21H25NO3
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(C(CCC/C=C(\C1=CC=CC=C1)/C2=CN=CC=C2)C(=O)O)O
InChIInChI=1S/C21H25NO3/c1-21(2,25)19(20(23)24)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-22-15-17/h3-5,8-12,14-15,19,25H,6-7,13H2,1-2H3,(H,23,24)/b18-12+
InChIKeyOHSYBHSJIOQOHT-LDADJPATSA-N
XLogP4.00
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity452

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.00
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 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid?
The IUPAC name of 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid (CID 13417319) is (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid?
The canonical SMILES for 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid is CC(C)(C(CCC/C=C(\C1=CC=CC=C1)/C2=CN=CC=C2)C(=O)O)O.
What is the InChIKey of 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid?
The InChIKey is OHSYBHSJIOQOHT-LDADJPATSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,25)19(20(23)24)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-22-15-17/h3-5,8-12,14-15,19,25H,6-7,13H2,1-2H3,(H,23,24)/b18-12+.
What are the key properties of 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid?
2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid has a molecular weight of 339.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-Hydroxy-1-methyl-ethyl)-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid is sourced from PubChem (CID 13417319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).