methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate

C32H37NO3 — CID 150611890

IUPACmethyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CC2)c(C)c1)c1ccc(-c2cncc(CC(=O)OC)c2)c(C)c1
InChIInChI=1S/C32H37NO3/c1-6-32(7-2,27-9-8-25(22(3)16-27)12-13-31(35)14-15-31)28-10-11-29(23(4)17-28)26-18-24(20-33-21-26)19-30(34)36-5/h8-13,16-18,20-21,35H,6-7,14-15,19H2,1-5H3/b13-12+
InChIKeyIUBPQQJTLLOAJD-OUKQBFOZSA-N
MW483.65 g/mol
LogP6.73
Rot. Bonds9

About methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate

methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate (PubChem CID 150611890) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
PubChem CID150611890
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Namemethyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CC2)c(C)c1)c1ccc(-c2cncc(CC(=O)OC)c2)c(C)c1
InChIInChI=1S/C32H37NO3/c1-6-32(7-2,27-9-8-25(22(3)16-27)12-13-31(35)14-15-31)28-10-11-29(23(4)17-28)26-18-24(20-33-21-26)19-30(34)36-5/h8-13,16-18,20-21,35H,6-7,14-15,19H2,1-5H3/b13-12+
InChIKeyIUBPQQJTLLOAJD-OUKQBFOZSA-N
XLogP6.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate with MolForge

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Related Compounds

2-[4-(5-((E)-1-Propenyl)-3-pyridyl)phenyl]propanoic acid
CID 15434168
6-[2-Methyl-4-[alpha,alpha-diethyl-3-methyl-4-[(E)-3-ethyl-3-hydroxy-1-pentenyl]benzyl]phenyl]pyridine-3-acetic acid
CID 15942264
[6-(4-{1-ethyl-1-[3-methyl-4-((E)-4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butenyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid
CID 15942125
[5-(4-{1-ethyl-1-[3-methyl-4-((E)-4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butenyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid
CID 15942126
[5-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid
CID 15942129
(5-{2-[(N-Cyclopropanecarbonyl-N-ethyl-amino)-methyl]-4-trifluoromethyl-phenyl}-pyridin-3-yl)-acetic acid
CID 45138480
AM-206 free acid
CID 45138625
2-[5-[2-[[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]pyridin-3-yl]acetic acid
CID 45138626
2-[5-[2-[[Ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyridin-3-yl]acetic acid
CID 45138629
(5-{2-[(N-Benzyl-N-cyclopropanecarbonyl-amino)-methyl]-4-trifluoromethyl-phenyl}-pyridin-3-yl)-acetic acid
CID 45138630
(5-{2-[(N-Acetyl-N-benzyl-amino)-methyl]-4-trifluoromethyl-phenyl}-pyridin-3-yl)-acetic acid
CID 45138774
2-[5-[2-[[Ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyridin-3-yl]acetic acid
CID 45138918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate (CID 150611890) is methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate is CCC(CC)(c1ccc(/C=C/C2(O)CC2)c(C)c1)c1ccc(-c2cncc(CC(=O)OC)c2)c(C)c1.
What is the InChIKey of methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The InChIKey is IUBPQQJTLLOAJD-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H37NO3/c1-6-32(7-2,27-9-8-25(22(3)16-27)12-13-31(35)14-15-31)28-10-11-29(23(4)17-28)26-18-24(20-33-21-26)19-30(34)36-5/h8-13,16-18,20-21,35H,6-7,14-15,19H2,1-5H3/b13-12+.
What are the key properties of methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate has a molecular weight of 483.65 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 150611890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).