2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol

C28H31F3O2 — CID 173323781

IUPAC2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol
SMILESOCC(=CCCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3O2/c29-28(30,31)24-6-2-4-22(13-24)23(17-32)5-1-3-18-7-8-25(26(33)12-18)27-14-19-9-20(15-27)11-21(10-19)16-27/h2,4-8,12-13,19-21,32-33H,1,3,9-11,14-17H2
InChIKeyXKEAXRODQHVSON-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.89
Rot. Bonds6

About 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol

2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol (PubChem CID 173323781) has the molecular formula C28H31F3O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol
PubChem CID173323781
Molecular FormulaC28H31F3O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol
SMILESOCC(=CCCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3O2/c29-28(30,31)24-6-2-4-22(13-24)23(17-32)5-1-3-18-7-8-25(26(33)12-18)27-14-19-9-20(15-27)11-21(10-19)16-27/h2,4-8,12-13,19-21,32-33H,1,3,9-11,14-17H2
InChIKeyXKEAXRODQHVSON-UHFFFAOYSA-N
XLogP6.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol with MolForge

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Related Compounds

(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
CID 19920594
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19920724
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
CID 19920665
dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate
CID 86748818
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 19920518
5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
CID 67693757
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
CID 19920676
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
N'-(1-adamantyl)-3-(trifluoromethyl)benzohydrazide
CID 134093435
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride
CID 70172047
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol?
The IUPAC name of 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol (CID 173323781) is 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol.
What is the SMILES notation for 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol?
The canonical SMILES for 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol is OCC(=CCCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol?
The InChIKey is XKEAXRODQHVSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O2/c29-28(30,31)24-6-2-4-22(13-24)23(17-32)5-1-3-18-7-8-25(26(33)12-18)27-14-19-9-20(15-27)11-21(10-19)16-27/h2,4-8,12-13,19-21,32-33H,1,3,9-11,14-17H2.
What are the key properties of 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol?
2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol has a molecular weight of 456.55 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol is sourced from PubChem (CID 173323781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).