9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C27H32Br2O4 — CID 126054538

IUPAC9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC(C)COc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C27H32Br2O4/c1-14(2)13-32-25-16(28)7-15(8-17(25)29)22-23-18(30)9-26(3,4)11-20(23)33-21-12-27(5,6)10-19(31)24(21)22/h7-8,14,22H,9-13H2,1-6H3
InChIKeyRRYHRCXTRJYCSH-UHFFFAOYSA-N
MW580.36 g/mol
LogP7.65
Rot. Bonds4

About 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 126054538) has the molecular formula C27H32Br2O4 and a molecular weight of 580.36 g/mol. Its IUPAC name is 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID126054538
Molecular FormulaC27H32Br2O4
Molecular Weight580.36 g/mol
Exact Mass578.07
IUPAC Name9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC(C)COc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C27H32Br2O4/c1-14(2)13-32-25-16(28)7-15(8-17(25)29)22-23-18(30)9-26(3,4)11-20(23)33-21-12-27(5,6)10-19(31)24(21)22/h7-8,14,22H,9-13H2,1-6H3
InChIKeyRRYHRCXTRJYCSH-UHFFFAOYSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.36
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
9-(3-bromo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2272007
[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
CID 134107982
9-(3,5-dichloro-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126050768
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228377
9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 124598385
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
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-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259181

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 126054538) is 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC(C)COc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Br.
What is the InChIKey of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is RRYHRCXTRJYCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Br2O4/c1-14(2)13-32-25-16(28)7-15(8-17(25)29)22-23-18(30)9-26(3,4)11-20(23)33-21-12-27(5,6)10-19(31)24(21)22/h7-8,14,22H,9-13H2,1-6H3.
What are the key properties of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 580.36 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126054538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).