sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

C69H79F2NaO6 — CID 157122692

IUPACsodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1.[Na+]
InChIInChI=1S/C35H41FO3.C34H39FO3.Na/c1-6-35(7-2,29-13-12-26(24(3)20-29)16-19-34(38)17-8-9-18-34)30-14-15-31(25(4)21-30)27-10-11-28(32(36)22-27)23-33(37)39-5;1-5-34(6-2,28-12-11-25(23(3)19-28)15-18-33(38)16-7-8-17-33)29-13-14-30(24(4)20-29)26-9-10-27(22-32(36)37)31(35)21-26;/h10-16,19-22,38H,6-9,17-18,23H2,1-5H3;9-15,18-21,38H,5-8,16-17,22H2,1-4H3,(H,36,37);/q;;+1/p-1/b19-16+;18-15+;
InChIKeyAIDUBDUBWJHYLI-XYXSOKMESA-M
MW1065.37 g/mol
LogP12.08
Rot. Bonds18

About sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (PubChem CID 157122692) has the molecular formula C69H79F2NaO6 and a molecular weight of 1065.37 g/mol. Its IUPAC name is sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

Molecular Properties

Compound Namesodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
PubChem CID157122692
Molecular FormulaC69H79F2NaO6
Molecular Weight1065.37 g/mol
Exact Mass1064.57
IUPAC Namesodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1.[Na+]
InChIInChI=1S/C35H41FO3.C34H39FO3.Na/c1-6-35(7-2,29-13-12-26(24(3)20-29)16-19-34(38)17-8-9-18-34)30-14-15-31(25(4)21-30)27-10-11-28(32(36)22-27)23-33(37)39-5;1-5-34(6-2,28-12-11-25(23(3)19-28)15-18-33(38)16-7-8-17-33)29-13-14-30(24(4)20-29)26-9-10-27(22-32(36)37)31(35)21-26;/h10-16,19-22,38H,6-9,17-18,23H2,1-5H3;9-15,18-21,38H,5-8,16-17,22H2,1-4H3,(H,36,37);/q;;+1/p-1/b19-16+;18-15+;
InChIKeyAIDUBDUBWJHYLI-XYXSOKMESA-M
XLogP12.08
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.37
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate with MolForge

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Related Compounds

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-[2-fluoro-4-[4-[3-[4-[3-(1-hydroxycyclohexyl)prop-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 143366141
2-[4-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67064809
methyl 2-[5-[4-[3-[4-[(E)-2-(1-hydroxycyclopropyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
CID 150611890
2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67065281
sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
CID 143366106
methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 143365901
2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67065009
1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 89288795
(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate
CID 159662092
1-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 76718012
[4-[4-[3-[4-[(E)-2-(4-hydroxythian-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl acetate
CID 172767333

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The IUPAC name of sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (CID 157122692) is sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.
What is the SMILES notation for sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The canonical SMILES for sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1.[Na+].
What is the InChIKey of sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The InChIKey is AIDUBDUBWJHYLI-XYXSOKMESA-M. The full InChI is InChI=1S/C35H41FO3.C34H39FO3.Na/c1-6-35(7-2,29-13-12-26(24(3)20-29)16-19-34(38)17-8-9-18-34)30-14-15-31(25(4)21-30)27-10-11-28(32(36)22-27)23-33(37)39-5;1-5-34(6-2,28-12-11-25(23(3)19-28)15-18-33(38)16-7-8-17-33)29-13-14-30(24(4)20-29)26-9-10-27(22-32(36)37)31(35)21-26;/h10-16,19-22,38H,6-9,17-18,23H2,1-5H3;9-15,18-21,38H,5-8,16-17,22H2,1-4H3,(H,36,37);/q;;+1/p-1/b19-16+;18-15+;.
What are the key properties of sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate has a molecular weight of 1065.37 g/mol, XLogP of 12.08, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate;methyl 2-[2-fluoro-4-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 157122692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).