(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

C21H25NO3 — CID 13417319

IUPAC(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=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
MW339.44 g/mol
LogP4.16
Rot. Bonds8

About (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417319) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417319
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=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
XLogP4.16
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
CID 86740123
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
CID 13417273
(E)-5-(4-fluorophenyl)-5-pyridin-3-ylpent-4-en-1-ol
CID 15087804
O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate
CID 13423327
6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54468032

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-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 (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is CC(C)(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-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 (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).