9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C33H31NO3 — CID 46243563

IUPAC9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCN(C)c1ccc(C2C3=C(CC(c4ccccc4)CC3=O)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C33H31NO3/c1-34(2)26-15-13-23(14-16-26)31-32-27(35)17-24(21-9-5-3-6-10-21)19-29(32)37-30-20-25(18-28(36)33(30)31)22-11-7-4-8-12-22/h3-16,24-25,31H,17-20H2,1-2H3
InChIKeySSADXNFNZVRQAP-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.67
Rot. Bonds4

About 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 46243563) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID46243563
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCN(C)c1ccc(C2C3=C(CC(c4ccccc4)CC3=O)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C33H31NO3/c1-34(2)26-15-13-23(14-16-26)31-32-27(35)17-24(21-9-5-3-6-10-21)19-29(32)37-30-20-25(18-28(36)33(30)31)22-11-7-4-8-12-22/h3-16,24-25,31H,17-20H2,1-2H3
InChIKeySSADXNFNZVRQAP-UHFFFAOYSA-N
XLogP6.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

methyl (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098458
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
9-[3-[3,6-bis(3,4-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl]phenyl]-3,6-bis(3,4-dimethoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 71595189
(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1397882
2-methylpropyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113095
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864025
[(2R)-butan-2-yl] (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51707042
(4S,7S)-2-amino-4-[4-(dimethylamino)phenyl]-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 766266
methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 92698902

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 46243563) is 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CN(C)c1ccc(C2C3=C(CC(c4ccccc4)CC3=O)OC3=C2C(=O)CC(c2ccccc2)C3)cc1.
What is the InChIKey of 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is SSADXNFNZVRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-34(2)26-15-13-23(14-16-26)31-32-27(35)17-24(21-9-5-3-6-10-21)19-29(32)37-30-20-25(18-28(36)33(30)31)22-11-7-4-8-12-22/h3-16,24-25,31H,17-20H2,1-2H3.
What are the key properties of 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 489.62 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 46243563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).