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

C36H42O5 — CID 126076508

IUPAC9-[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
SMILESC=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C)cc1
InChIInChI=1S/C36H42O5/c1-8-10-24-15-25(16-28(39-9-2)34(24)40-21-23-13-11-22(3)12-14-23)31-32-26(37)17-35(4,5)19-29(32)41-30-20-36(6,7)18-27(38)33(30)31/h8,11-16,31H,1,9-10,17-21H2,2-7H3
InChIKeyZQYIPQUGFXIOSQ-UHFFFAOYSA-N
MW554.73 g/mol
LogP8.10
Rot. Bonds8

About 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

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 (PubChem CID 126076508) has the molecular formula C36H42O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID126076508
Molecular FormulaC36H42O5
Molecular Weight554.73 g/mol
Exact Mass554.30
IUPAC Name9-[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
SMILESC=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C)cc1
InChIInChI=1S/C36H42O5/c1-8-10-24-15-25(16-28(39-9-2)34(24)40-21-23-13-11-22(3)12-14-23)31-32-26(37)17-35(4,5)19-29(32)41-30-20-36(6,7)18-27(38)33(30)31/h8,11-16,31H,1,9-10,17-21H2,2-7H3
InChIKeyZQYIPQUGFXIOSQ-UHFFFAOYSA-N
XLogP8.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126070531
4-[[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076132
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126076639
10-benzyl-9-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126073833
2-[2-ethoxy-6-iodo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228686
9-[3,5-dimethoxy-4-[[2,4,5-tris[[2,6-dimethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 122374577
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-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126078260
9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 3111503
9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126074596
[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126082192
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is ZQYIPQUGFXIOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O5/c1-8-10-24-15-25(16-28(39-9-2)34(24)40-21-23-13-11-22(3)12-14-23)31-32-26(37)17-35(4,5)19-29(32)41-30-20-36(6,7)18-27(38)33(30)31/h8,11-16,31H,1,9-10,17-21H2,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 554.73 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126076508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).