methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate

C22H27NO3 — CID 86740123

IUPACmethyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
SMILESCOC(=O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(C)(C)O
InChIInChI=1S/C22H27NO3/c1-22(2,25)20(21(24)26-3)14-8-7-13-19(17-10-5-4-6-11-17)18-12-9-15-23-16-18/h4-6,9-13,15-16,20,25H,7-8,14H2,1-3H3/b19-13+
InChIKeyOCWDNCZUHZFEMB-CPNJWEJPSA-N
MW353.46 g/mol
LogP4.24
Rot. Bonds8

About methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate

methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate (PubChem CID 86740123) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
PubChem CID86740123
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namemethyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
SMILESCOC(=O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(C)(C)O
InChIInChI=1S/C22H27NO3/c1-22(2,25)20(21(24)26-3)14-8-7-13-19(17-10-5-4-6-11-17)18-12-9-15-23-16-18/h4-6,9-13,15-16,20,25H,7-8,14H2,1-3H3/b19-13+
InChIKeyOCWDNCZUHZFEMB-CPNJWEJPSA-N
XLogP4.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417319
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
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
(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
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate
CID 13423327
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
CID 13417273
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate (CID 86740123) is methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate is COC(=O)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(C)(C)O.
What is the InChIKey of methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
The InChIKey is OCWDNCZUHZFEMB-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,25)20(21(24)26-3)14-8-7-13-19(17-10-5-4-6-11-17)18-12-9-15-23-16-18/h4-6,9-13,15-16,20,25H,7-8,14H2,1-3H3/b19-13+.
What are the key properties of methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate?
methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate has a molecular weight of 353.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 86740123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).