[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

C46H53FO5 — CID 153304365

IUPAC[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
SMILESC=C(C)C(=O)OCC(CCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)cc3F)cc2)c(CC)c1)COC(=O)C(=C)C(C)(C)O
InChIInChI=1S/C46H53FO5/c1-8-10-11-12-33-15-18-37(19-16-33)40-24-26-42(43(47)28-40)39-22-20-38(21-23-39)41-25-17-34(27-36(41)9-2)13-14-35(29-51-44(48)31(3)4)30-52-45(49)32(5)46(6,7)50/h15-28,35,50H,3,5,8-14,29-30H2,1-2,4,6-7H3
InChIKeyMWCSSMYPQVAJRV-UHFFFAOYSA-N
MW704.92 g/mol
LogP10.66
Rot. Bonds18

About [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

[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 (PubChem CID 153304365) has the molecular formula C46H53FO5 and a molecular weight of 704.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153304365
Molecular FormulaC46H53FO5
Molecular Weight704.92 g/mol
Exact Mass704.39
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(CCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)cc3F)cc2)c(CC)c1)COC(=O)C(=C)C(C)(C)O
InChIInChI=1S/C46H53FO5/c1-8-10-11-12-33-15-18-37(19-16-33)40-24-26-42(43(47)28-40)39-22-20-38(21-23-39)41-25-17-34(27-36(41)9-2)13-14-35(29-51-44(48)31(3)4)30-52-45(49)32(5)46(6,7)50/h15-28,35,50H,3,5,8-14,29-30H2,1-2,4,6-7H3
InChIKeyMWCSSMYPQVAJRV-UHFFFAOYSA-N
XLogP10.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(CCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)cc3F)cc2)c(CC)c1)COC(=O)C(=C)C(C)(C)O.
What is the InChIKey of [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?
The InChIKey is MWCSSMYPQVAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FO5/c1-8-10-11-12-33-15-18-37(19-16-33)40-24-26-42(43(47)28-40)39-22-20-38(21-23-39)41-25-17-34(27-36(41)9-2)13-14-35(29-51-44(48)31(3)4)30-52-45(49)32(5)46(6,7)50/h15-28,35,50H,3,5,8-14,29-30H2,1-2,4,6-7H3.
What are the key properties of [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?
[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 has a molecular weight of 704.92 g/mol, XLogP of 10.66, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153304365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).