[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C37H43FO6 — CID 147214669

IUPAC[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(COC(=O)C(=C)C(C)(C)O)c1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)cc1)C(C)O
InChIInChI=1S/C37H43FO6/c1-7-8-9-10-27-11-13-28(14-12-27)31-19-20-33(34(38)21-31)30-17-15-29(16-18-30)32(22-43-35(40)24(2)26(4)39)23-44-36(41)25(3)37(5,6)42/h11-21,26,32,39,42H,2-3,7-10,22-23H2,1,4-6H3
InChIKeyCFWNCZIAUSVSNF-UHFFFAOYSA-N
MW602.74 g/mol
LogP7.33
Rot. Bonds15

About [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 147214669) has the molecular formula C37H43FO6 and a molecular weight of 602.74 g/mol. Its IUPAC name is [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
PubChem CID147214669
Molecular FormulaC37H43FO6
Molecular Weight602.74 g/mol
Exact Mass602.30
IUPAC Name[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(COC(=O)C(=C)C(C)(C)O)c1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)cc1)C(C)O
InChIInChI=1S/C37H43FO6/c1-7-8-9-10-27-11-13-28(14-12-27)31-19-20-33(34(38)21-31)30-17-15-29(16-18-30)32(22-43-35(40)24(2)26(4)39)23-44-36(41)25(3)37(5,6)42/h11-21,26,32,39,42H,2-3,7-10,22-23H2,1,4-6H3
InChIKeyCFWNCZIAUSVSNF-UHFFFAOYSA-N
XLogP7.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 57.33
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-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304374
[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-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304272
[2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147778475
[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[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
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245815
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 147214669) is [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(COC(=O)C(=C)C(C)(C)O)c1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)cc1)C(C)O.
What is the InChIKey of [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The InChIKey is CFWNCZIAUSVSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FO6/c1-7-8-9-10-27-11-13-28(14-12-27)31-19-20-33(34(38)21-31)30-17-15-29(16-18-30)32(22-43-35(40)24(2)26(4)39)23-44-36(41)25(3)37(5,6)42/h11-21,26,32,39,42H,2-3,7-10,22-23H2,1,4-6H3.
What are the key properties of [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 602.74 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 147214669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).