9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C25H28O5 — CID 126074596

IUPAC9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESC=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCC
InChIInChI=1S/C25H28O5/c1-4-8-15-13-16(14-21(28-3)25(15)29-5-2)22-23-17(26)9-6-11-19(23)30-20-12-7-10-18(27)24(20)22/h4,13-14,22H,1,5-12H2,2-3H3
InChIKeyTZJVCVUEODPLJZ-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.95
Rot. Bonds6

About 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 126074596) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID126074596
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESC=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCC
InChIInChI=1S/C25H28O5/c1-4-8-15-13-16(14-21(28-3)25(15)29-5-2)22-23-17(26)9-6-11-19(23)30-20-12-7-10-18(27)24(20)22/h4,13-14,22H,1,5-12H2,2-3H3
InChIKeyTZJVCVUEODPLJZ-UHFFFAOYSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione 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

9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126081482
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126080314
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126090924
9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126075177
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126081912
methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126082354
9-[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126082565
9-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126076508
9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126073505
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133622
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 126074596) is 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCC.
What is the InChIKey of 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is TZJVCVUEODPLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-4-8-15-13-16(14-21(28-3)25(15)29-5-2)22-23-17(26)9-6-11-19(23)30-20-12-7-10-18(27)24(20)22/h4,13-14,22H,1,5-12H2,2-3H3.
What are the key properties of 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 408.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126074596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).