(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C25H25ClO2 — CID 15982684

IUPAC(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2)c1ccc(O)cc1
InChIInChI=1S/C25H25ClO2/c26-21-5-3-20(4-6-21)25-14-17-11-18(15-25)13-24(12-17,16-25)10-9-23(28)19-1-7-22(27)8-2-19/h1-10,17-18,27H,11-16H2/b10-9+
InChIKeyOFDZJJVDRXPMTL-MDZDMXLPSA-N
MW392.93 g/mol
LogP6.32
Rot. Bonds4

About (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 15982684) has the molecular formula C25H25ClO2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID15982684
Molecular FormulaC25H25ClO2
Molecular Weight392.93 g/mol
Exact Mass392.15
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2)c1ccc(O)cc1
InChIInChI=1S/C25H25ClO2/c26-21-5-3-20(4-6-21)25-14-17-11-18(15-25)13-24(12-17,16-25)10-9-23(28)19-1-7-22(27)8-2-19/h1-10,17-18,27H,11-16H2/b10-9+
InChIKeyOFDZJJVDRXPMTL-MDZDMXLPSA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,7S)-3-(4-chlorophenyl)-1-adamantyl]-N-hydroxyacetamide
CID 71524756
bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
CID 171686660
4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine
CID 56698067
4-[(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-3-oxoprop-1-enyl]benzonitrile
CID 57435573
[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7428300
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
(1-acetylpiperidin-4-yl)-[(1R)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7463767
3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462
(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 71587865
4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
CID 139195042
3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide
CID 25000274
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 15982684) is (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2)c1ccc(O)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is OFDZJJVDRXPMTL-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H25ClO2/c26-21-5-3-20(4-6-21)25-14-17-11-18(15-25)13-24(12-17,16-25)10-9-23(28)19-1-7-22(27)8-2-19/h1-10,17-18,27H,11-16H2/b10-9+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 392.93 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-adamantyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 15982684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).