(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one

C26H30O4 — CID 19571230

IUPAC(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCOc1ccc(OCc2ccc(/C=C/C(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C26H30O4/c1-2-28-21-3-5-22(6-4-21)29-17-24-8-7-23(30-24)9-10-25(27)26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,18-20H,2,11-17H2,1H3/b10-9+
InChIKeyUKIJPZFMGNBJDJ-MDZDMXLPSA-N
MW406.52 g/mol
LogP6.06
Rot. Bonds8

About (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19571230) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19571230
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCOc1ccc(OCc2ccc(/C=C/C(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C26H30O4/c1-2-28-21-3-5-22(6-4-21)29-17-24-8-7-23(30-24)9-10-25(27)26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,18-20H,2,11-17H2,1H3/b10-9+
InChIKeyUKIJPZFMGNBJDJ-MDZDMXLPSA-N
XLogP6.06
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]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-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571233
(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571191
N-[1-(1-adamantyl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413323
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
CID 69109478
(Z)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 170877458
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544674
1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4776110
(Z)-1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19581037
5-[(4-ethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 5104781
N-[1-(1-adamantyl)propyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446640
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569614
(E)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19571230) is (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCOc1ccc(OCc2ccc(/C=C/C(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1.
What is the InChIKey of (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is UKIJPZFMGNBJDJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H30O4/c1-2-28-21-3-5-22(6-4-21)29-17-24-8-7-23(30-24)9-10-25(27)26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,18-20H,2,11-17H2,1H3/b10-9+.
What are the key properties of (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 406.52 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19571230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).