(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

C20H23NO2 — CID 13417291

IUPAC(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(CCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C20H23NO2/c1-20(2,19(22)23)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-21-15-17/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,22,23)/b18-12-
InChIKeyVORHMCUVEZJITN-PDGQHHTCSA-N
MW309.41 g/mol
LogP4.79
Rot. Bonds7

About (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417291) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417291
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(CCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C20H23NO2/c1-20(2,19(22)23)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-21-15-17/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,22,23)/b18-12-
InChIKeyVORHMCUVEZJITN-PDGQHHTCSA-N
XLogP4.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417319
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
CID 86740123
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
(E)-5-(4-fluorophenyl)-5-pyridin-3-ylpent-4-en-1-ol
CID 15087804
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
CID 13417273
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417291) is (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is CC(C)(CCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is VORHMCUVEZJITN-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,19(22)23)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-21-15-17/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,22,23)/b18-12-.
What are the key properties of (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 309.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).