3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C51H69FO5S2 — CID 155300400

IUPAC3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCOC(=O)C(=C)C)c1OCC(CC)(CS)CS
InChIInChI=1S/C51H69FO5S2/c1-8-11-12-15-37-18-20-39(21-19-37)41-23-25-46(47(52)31-41)45-24-22-40(28-38(45)9-2)44-29-42(16-13-26-55-49(53)35(4)5)48(57-32-51(10-3,33-58)34-59)43(30-44)17-14-27-56-50(54)36(6)7/h22-25,28-31,37,39,58-59H,4,6,8-21,26-27,32-34H2,1-3,5,7H3
InChIKeyWVHAEAJGAWTKDQ-UHFFFAOYSA-N
MW845.24 g/mol
LogP13.31
Rot. Bonds24

About 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300400) has the molecular formula C51H69FO5S2 and a molecular weight of 845.24 g/mol. Its IUPAC name is 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID155300400
Molecular FormulaC51H69FO5S2
Molecular Weight845.24 g/mol
Exact Mass844.46
IUPAC Name3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCOC(=O)C(=C)C)c1OCC(CC)(CS)CS
InChIInChI=1S/C51H69FO5S2/c1-8-11-12-15-37-18-20-39(21-19-37)41-23-25-46(47(52)31-41)45-24-22-40(28-38(45)9-2)44-29-42(16-13-26-55-49(53)35(4)5)48(57-32-51(10-3,33-58)34-59)43(30-44)17-14-27-56-50(54)36(6)7/h22-25,28-31,37,39,58-59H,4,6,8-21,26-27,32-34H2,1-3,5,7H3
InChIKeyWVHAEAJGAWTKDQ-UHFFFAOYSA-N
XLogP13.31
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.24
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate
CID 155300407
3-[2-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300520
3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300534
[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155300303
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155300298
3-[2-[2,2-bis[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155300299
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(3-hydroxypropoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377964
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300566
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(4-hydroxy-3-methylbutoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167020576
3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-hydroxypropyl)-4-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300650
3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377984

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 155300400) is 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)cc(CCCOC(=O)C(=C)C)c1OCC(CC)(CS)CS.
What is the InChIKey of 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is WVHAEAJGAWTKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69FO5S2/c1-8-11-12-15-37-18-20-39(21-19-37)41-23-25-46(47(52)31-41)45-24-22-40(28-38(45)9-2)44-29-42(16-13-26-55-49(53)35(4)5)48(57-32-51(10-3,33-58)34-59)43(30-44)17-14-27-56-50(54)36(6)7/h22-25,28-31,37,39,58-59H,4,6,8-21,26-27,32-34H2,1-3,5,7H3.
What are the key properties of 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 845.24 g/mol, XLogP of 13.31, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).