(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one

C28H30O5 — CID 19571286

IUPAC(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C28H30O5/c1-30-24-5-2-18(11-22(24)16-31-23-4-6-25-26(12-23)33-17-32-25)3-7-27(29)28-13-19-8-20(14-28)10-21(9-19)15-28/h2-7,11-12,19-21H,8-10,13-17H2,1H3/b7-3+
InChIKeyGYGTUPCNOCNUDV-XVNBXDOJSA-N
MW446.54 g/mol
LogP5.80
Rot. Bonds7

About (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19571286) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19571286
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C28H30O5/c1-30-24-5-2-18(11-22(24)16-31-23-4-6-25-26(12-23)33-17-32-25)3-7-27(29)28-13-19-8-20(14-28)10-21(9-19)15-28/h2-7,11-12,19-21H,8-10,13-17H2,1H3/b7-3+
InChIKeyGYGTUPCNOCNUDV-XVNBXDOJSA-N
XLogP5.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-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-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571184
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571249
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564747
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571250
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556612
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazine
CID 168529757
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19571266
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one (CID 19571286) is (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is GYGTUPCNOCNUDV-XVNBXDOJSA-N. The full InChI is InChI=1S/C28H30O5/c1-30-24-5-2-18(11-22(24)16-31-23-4-6-25-26(12-23)33-17-32-25)3-7-27(29)28-13-19-8-20(14-28)10-21(9-19)15-28/h2-7,11-12,19-21H,8-10,13-17H2,1H3/b7-3+.
What are the key properties of (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 446.54 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19571286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).