ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

C68H86N2O6 — CID 159309775

IUPACethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(CCC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1.CCOC(=O)Cc1ccc(-c2ccc(C(CC)(CC)c3ccc(CCC4(O)CCCC4)c(C)c3)cc2C)nc1
InChIInChI=1S/C35H45NO3.C33H41NO3/c1-6-35(7-2,29-13-12-28(25(4)21-29)17-20-34(38)18-9-10-19-34)30-14-15-31(26(5)22-30)32-16-11-27(24-36-32)23-33(37)39-8-3;1-5-33(6-2,27-11-10-26(23(3)19-27)15-18-32(37)16-7-8-17-32)28-12-13-29(24(4)20-28)30-14-9-25(22-34-30)21-31(35)36/h11-16,21-22,24,38H,6-10,17-20,23H2,1-5H3;9-14,19-20,22,37H,5-8,15-18,21H2,1-4H3,(H,35,36)
InChIKeyLCJRSUJNIZOURG-UHFFFAOYSA-N
MW1027.44 g/mol
LogP15.15
Rot. Bonds21

About ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 159309775) has the molecular formula C68H86N2O6 and a molecular weight of 1027.44 g/mol. Its IUPAC name is ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID159309775
Molecular FormulaC68H86N2O6
Molecular Weight1027.44 g/mol
Exact Mass1026.65
IUPAC Nameethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(CCC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1.CCOC(=O)Cc1ccc(-c2ccc(C(CC)(CC)c3ccc(CCC4(O)CCCC4)c(C)c3)cc2C)nc1
InChIInChI=1S/C35H45NO3.C33H41NO3/c1-6-35(7-2,29-13-12-28(25(4)21-29)17-20-34(38)18-9-10-19-34)30-14-15-31(26(5)22-30)32-16-11-27(24-36-32)23-33(37)39-8-3;1-5-33(6-2,27-11-10-26(23(3)19-27)15-18-32(37)16-7-8-17-32)28-12-13-29(24(4)20-28)30-14-9-25(22-34-30)21-31(35)36/h11-16,21-22,24,38H,6-10,17-20,23H2,1-5H3;9-14,19-20,22,37H,5-8,15-18,21H2,1-4H3,(H,35,36)
InChIKeyLCJRSUJNIZOURG-UHFFFAOYSA-N
XLogP15.15
TPSA129.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.44
LogP ≤ 515.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid with MolForge

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Related Compounds

2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 67065025
ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 158395254
1-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethyl]cyclohexan-1-ol
CID 58184167
ethyl 2-[2-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pyrimidin-5-yl]acetate
CID 143366057
2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
CID 143366091
(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462983
2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
CID 15942125
[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate
CID 58183948
carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 160653813
2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 158099883
2-[6-(2,3-dimethylphenyl)-3-pyridinyl]acetic acid
CID 117001562
2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 71013963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 159309775) is ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(CCC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1.CCOC(=O)Cc1ccc(-c2ccc(C(CC)(CC)c3ccc(CCC4(O)CCCC4)c(C)c3)cc2C)nc1.
What is the InChIKey of ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is LCJRSUJNIZOURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO3.C33H41NO3/c1-6-35(7-2,29-13-12-28(25(4)21-29)17-20-34(38)18-9-10-19-34)30-14-15-31(26(5)22-30)32-16-11-27(24-36-32)23-33(37)39-8-3;1-5-33(6-2,27-11-10-26(23(3)19-27)15-18-32(37)16-7-8-17-32)28-12-13-29(24(4)20-28)30-14-9-25(22-34-30)21-31(35)36/h11-16,21-22,24,38H,6-10,17-20,23H2,1-5H3;9-14,19-20,22,37H,5-8,15-18,21H2,1-4H3,(H,35,36).
What are the key properties of ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 1027.44 g/mol, XLogP of 15.15, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;2-[6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 159309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).