(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

C22H28O3 — CID 167771098

IUPAC(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H28O3/c1-3-25-19-6-4-15(11-20(19)24-2)5-7-21(23)22-12-16-8-17(13-22)10-18(9-16)14-22/h4-7,11,16-18H,3,8-10,12-14H2,1-2H3/b7-5+
InChIKeyMFIDDIVYMBWPMH-FNORWQNLSA-N
MW340.46 g/mol
LogP4.89
Rot. Bonds6

About (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 167771098) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID167771098
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H28O3/c1-3-25-19-6-4-15(11-20(19)24-2)5-7-21(23)22-12-16-8-17(13-22)10-18(9-16)14-22/h4-7,11,16-18H,3,8-10,12-14H2,1-2H3/b7-5+
InChIKeyMFIDDIVYMBWPMH-FNORWQNLSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571249
(E)-1-(1-adamantyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571184
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790926
N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571250
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 36675680
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-sulfonylprop-2-enamide
CID 175480997
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (CID 167771098) is (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MFIDDIVYMBWPMH-FNORWQNLSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-25-19-6-4-15(11-20(19)24-2)5-7-21(23)22-12-16-8-17(13-22)10-18(9-16)14-22/h4-7,11,16-18H,3,8-10,12-14H2,1-2H3/b7-5+.
What are the key properties of (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 340.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 167771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).