[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate

C28H29FO4 — CID 139571947

IUPAC[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCc1ccc(-c2ccc(-c3ccc(CCCCO)cc3)cc2F)cc1
InChIInChI=1S/C28H29FO4/c1-20(15-17-31)28(32)33-19-22-7-11-24(12-8-22)26-14-13-25(18-27(26)29)23-9-5-21(6-10-23)4-2-3-16-30/h5-14,18,30-31H,1-4,15-17,19H2
InChIKeyRDQDQDVAQZEBPN-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.46
Rot. Bonds11

About [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate

[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate (PubChem CID 139571947) has the molecular formula C28H29FO4 and a molecular weight of 448.53 g/mol. Its IUPAC name is [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate
PubChem CID139571947
Molecular FormulaC28H29FO4
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCc1ccc(-c2ccc(-c3ccc(CCCCO)cc3)cc2F)cc1
InChIInChI=1S/C28H29FO4/c1-20(15-17-31)28(32)33-19-22-7-11-24(12-8-22)26-14-13-25(18-27(26)29)23-9-5-21(6-10-23)4-2-3-16-30/h5-14,18,30-31H,1-4,15-17,19H2
InChIKeyRDQDQDVAQZEBPN-UHFFFAOYSA-N
XLogP5.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol
CID 146184933
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 123401166
5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]pentan-1-ol
CID 90163478
4-(3-fluoro-4-phenylphenyl)butan-1-ol
CID 172805530
1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid
CID 158526207
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate (CID 139571947) is [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)OCc1ccc(-c2ccc(-c3ccc(CCCCO)cc3)cc2F)cc1.
What is the InChIKey of [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate?
The InChIKey is RDQDQDVAQZEBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO4/c1-20(15-17-31)28(32)33-19-22-7-11-24(12-8-22)26-14-13-25(18-27(26)29)23-9-5-21(6-10-23)4-2-3-16-30/h5-14,18,30-31H,1-4,15-17,19H2.
What are the key properties of [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate?
[4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 448.53 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-[4-(4-hydroxybutyl)phenyl]phenyl]phenyl]methyl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 139571947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).