(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C25H30Cl2N2O3 — CID 3246672

IUPAC(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCN(C)C[C@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@H](CN(C)C)C1=O)O2
InChIInChI=1S/C25H30Cl2N2O3/c1-28(2)12-15-6-9-19-22(24(15)30)21(14-5-8-17(26)18(27)11-14)23-20(32-19)10-7-16(25(23)31)13-29(3)4/h5,8,11,15-16,21H,6-7,9-10,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyFEHKQTCFKALTRL-HZPDHXFCSA-N
MW477.43 g/mol
LogP4.70
Rot. Bonds5

About (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 3246672) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID3246672
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCN(C)C[C@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@H](CN(C)C)C1=O)O2
InChIInChI=1S/C25H30Cl2N2O3/c1-28(2)12-15-6-9-19-22(24(15)30)21(14-5-8-17(26)18(27)11-14)23-20(32-19)10-7-16(25(23)31)13-29(3)4/h5,8,11,15-16,21H,6-7,9-10,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyFEHKQTCFKALTRL-HZPDHXFCSA-N
XLogP4.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 3246672) is (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CN(C)C[C@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@H](CN(C)C)C1=O)O2.
What is the InChIKey of (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is FEHKQTCFKALTRL-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-28(2)12-15-6-9-19-22(24(15)30)21(14-5-8-17(26)18(27)11-14)23-20(32-19)10-7-16(25(23)31)13-29(3)4/h5,8,11,15-16,21H,6-7,9-10,12-13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 477.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 3246672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).