1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine

C17H19Cl2NO — CID 20849471

IUPAC1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine
SMILESClc1cc(Cl)c2c(c1)C=C1CCCC(N3CCCC3)C1O2
InChIInChI=1S/C17H19Cl2NO/c18-13-9-12-8-11-4-3-5-15(20-6-1-2-7-20)17(11)21-16(12)14(19)10-13/h8-10,15,17H,1-7H2
InChIKeyXJSMAYZBXYSGHZ-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.79
Rot. Bonds1

About 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine

1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine (PubChem CID 20849471) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine.

Molecular Properties

Compound Name1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine
PubChem CID20849471
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine
SMILESClc1cc(Cl)c2c(c1)C=C1CCCC(N3CCCC3)C1O2
InChIInChI=1S/C17H19Cl2NO/c18-13-9-12-8-11-4-3-5-15(20-6-1-2-7-20)17(11)21-16(12)14(19)10-13/h8-10,15,17H,1-7H2
InChIKeyXJSMAYZBXYSGHZ-UHFFFAOYSA-N
XLogP4.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine?
The IUPAC name of 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine (CID 20849471) is 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine.
What is the SMILES notation for 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine?
The canonical SMILES for 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine is Clc1cc(Cl)c2c(c1)C=C1CCCC(N3CCCC3)C1O2.
What is the InChIKey of 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine?
The InChIKey is XJSMAYZBXYSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c18-13-9-12-8-11-4-3-5-15(20-6-1-2-7-20)17(11)21-16(12)14(19)10-13/h8-10,15,17H,1-7H2.
What are the key properties of 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine?
1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine has a molecular weight of 324.25 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-2,3,4,4a-tetrahydro-1H-xanthen-4-yl)pyrrolidine is sourced from PubChem (CID 20849471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).