3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid

C26H25F3O3 — CID 74064217

IUPAC3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H25F3O3/c27-26(28,29)21-11-23(30)22(25-12-16-7-17(13-25)9-18(8-16)14-25)10-20(21)19-4-1-15(2-5-19)3-6-24(31)32/h1-6,10-11,16-18,30H,7-9,12-14H2,(H,31,32)
InChIKeyDKAASHOIAYCURJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.64
Rot. Bonds4

About 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid

3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 74064217) has the molecular formula C26H25F3O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID74064217
Molecular FormulaC26H25F3O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H25F3O3/c27-26(28,29)21-11-23(30)22(25-12-16-7-17(13-25)9-18(8-16)14-25)10-20(21)19-4-1-15(2-5-19)3-6-24(31)32/h1-6,10-11,16-18,30H,7-9,12-14H2,(H,31,32)
InChIKeyDKAASHOIAYCURJ-UHFFFAOYSA-N
XLogP6.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (CID 74064217) is 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is DKAASHOIAYCURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O3/c27-26(28,29)21-11-23(30)22(25-12-16-7-17(13-25)9-18(8-16)14-25)10-20(21)19-4-1-15(2-5-19)3-6-24(31)32/h1-6,10-11,16-18,30H,7-9,12-14H2,(H,31,32).
What are the key properties of 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 442.48 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 74064217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).