9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C29H38O4 — CID 126094316

IUPAC9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H38O4/c1-6-7-8-9-14-32-20-12-10-19(11-13-20)25-26-21(30)15-28(2,3)17-23(26)33-24-18-29(4,5)16-22(31)27(24)25/h10-13,25H,6-9,14-18H2,1-5H3
InChIKeyDEBFBYHOWTVYCD-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.05
Rot. Bonds7

About 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 126094316) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID126094316
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H38O4/c1-6-7-8-9-14-32-20-12-10-19(11-13-20)25-26-21(30)15-28(2,3)17-23(26)33-24-18-29(4,5)16-22(31)27(24)25/h10-13,25H,6-9,14-18H2,1-5H3
InChIKeyDEBFBYHOWTVYCD-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

ethyl (4S)-2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 7037141
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
9-(2-heptoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126087665
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178
5-(4-heptoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 17275082
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
CID 1072894
9-(3,5-dichloro-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126050768
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 123297203
9-[4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 132565252
N-(2,5-dimethylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126260990

Frequently Asked Questions

What is the IUPAC name of 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 126094316) is 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is DEBFBYHOWTVYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-6-7-8-9-14-32-20-12-10-19(11-13-20)25-26-21(30)15-28(2,3)17-23(26)33-24-18-29(4,5)16-22(31)27(24)25/h10-13,25H,6-9,14-18H2,1-5H3.
What are the key properties of 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 450.62 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126094316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).