methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate

C26H27FO3 — CID 11463895

IUPACmethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1F
InChIInChI=1S/C26H27FO3/c1-30-25(29)7-5-19-2-3-21(12-23(19)27)20-4-6-24(28)22(11-20)26-13-16-8-17(14-26)10-18(9-16)15-26/h2-7,11-12,16-18,28H,8-10,13-15H2,1H3/b7-5+
InChIKeyWNVWPNFXBUMJES-FNORWQNLSA-N
MW406.50 g/mol
LogP5.85
Rot. Bonds4

About methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate

methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate (PubChem CID 11463895) has the molecular formula C26H27FO3 and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
PubChem CID11463895
Molecular FormulaC26H27FO3
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC Namemethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1F
InChIInChI=1S/C26H27FO3/c1-30-25(29)7-5-19-2-3-21(12-23(19)27)20-4-6-24(28)22(11-20)26-13-16-8-17(14-26)10-18(9-16)15-26/h2-7,11-12,16-18,28H,8-10,13-15H2,1H3/b7-5+
InChIKeyWNVWPNFXBUMJES-FNORWQNLSA-N
XLogP5.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
CID 90798682
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
CID 87382209
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
CID 54719344
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate
CID 142736361
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate (CID 11463895) is methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1F.
What is the InChIKey of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate?
The InChIKey is WNVWPNFXBUMJES-FNORWQNLSA-N. The full InChI is InChI=1S/C26H27FO3/c1-30-25(29)7-5-19-2-3-21(12-23(19)27)20-4-6-24(28)22(11-20)26-13-16-8-17(14-26)10-18(9-16)15-26/h2-7,11-12,16-18,28H,8-10,13-15H2,1H3/b7-5+.
What are the key properties of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate?
methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate has a molecular weight of 406.50 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 11463895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).