2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C25H30Cl2N2O3 — CID 166666713

IUPAC2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(C)(N)C1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(C(C)(C)N)C1=O)O2
InChIInChI=1S/C25H30Cl2N2O3/c1-24(2,28)13-6-9-17-20(22(13)30)19(12-5-8-15(26)16(27)11-12)21-18(32-17)10-7-14(23(21)31)25(3,4)29/h5,8,11,13-14,19H,6-7,9-10,28-29H2,1-4H3
InChIKeyDQRYJCFBDJKHGD-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.05
Rot. Bonds3

About 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 166666713) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID166666713
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(C)(N)C1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(C(C)(C)N)C1=O)O2
InChIInChI=1S/C25H30Cl2N2O3/c1-24(2,28)13-6-9-17-20(22(13)30)19(12-5-8-15(26)16(27)11-12)21-18(32-17)10-7-14(23(21)31)25(3,4)29/h5,8,11,13-14,19H,6-7,9-10,28-29H2,1-4H3
InChIKeyDQRYJCFBDJKHGD-UHFFFAOYSA-N
XLogP5.05
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 166666713) is 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CC(C)(N)C1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(C(C)(C)N)C1=O)O2.
What is the InChIKey of 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is DQRYJCFBDJKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-24(2,28)13-6-9-17-20(22(13)30)19(12-5-8-15(26)16(27)11-12)21-18(32-17)10-7-14(23(21)31)25(3,4)29/h5,8,11,13-14,19H,6-7,9-10,28-29H2,1-4H3.
What are the key properties of 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 477.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-aminopropan-2-yl)-9-(3,4-dichlorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 166666713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).