[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C40H55FO6 — CID 153304393

IUPAC[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc1)COC(=O)C(=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C40H55FO6/c1-8-9-10-11-29-14-18-32(19-15-29)34-22-23-35(36(41)24-34)33-20-16-30(17-21-33)12-13-31(25-46-37(42)27(2)39(4,5)44)26-47-38(43)28(3)40(6,7)45/h16-17,20-24,29,31-32,44-45H,2-3,8-15,18-19,25-26H2,1,4-7H3
InChIKeyDEOHWTQWJMDDSO-UHFFFAOYSA-N
MW650.87 g/mol
LogP8.64
Rot. Bonds17

About [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 153304393) has the molecular formula C40H55FO6 and a molecular weight of 650.87 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
PubChem CID153304393
Molecular FormulaC40H55FO6
Molecular Weight650.87 g/mol
Exact Mass650.40
IUPAC Name[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc1)COC(=O)C(=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C40H55FO6/c1-8-9-10-11-29-14-18-32(19-15-29)34-22-23-35(36(41)24-34)33-20-16-30(17-21-33)12-13-31(25-46-37(42)27(2)39(4,5)44)26-47-38(43)28(3)40(6,7)45/h16-17,20-24,29,31-32,44-45H,2-3,8-15,18-19,25-26H2,1,4-7H3
InChIKeyDEOHWTQWJMDDSO-UHFFFAOYSA-N
XLogP8.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147471768
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
CID 145411920
[4-[3-ethyl-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304365
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate
CID 155156904
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 153304393) is [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(CCc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc1)COC(=O)C(=C)C(C)(C)O)C(C)(C)O.
What is the InChIKey of [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The InChIKey is DEOHWTQWJMDDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55FO6/c1-8-9-10-11-29-14-18-32(19-15-29)34-22-23-35(36(41)24-34)33-20-16-30(17-21-33)12-13-31(25-46-37(42)27(2)39(4,5)44)26-47-38(43)28(3)40(6,7)45/h16-17,20-24,29,31-32,44-45H,2-3,8-15,18-19,25-26H2,1,4-7H3.
What are the key properties of [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 650.87 g/mol, XLogP of 8.64, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 153304393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).