1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine

C22H23Cl2NO3 — CID 3751695

IUPAC1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
SMILESCC1C(c2ccc(Cl)c(Cl)c2)c2cc3c(cc2OC1(C)N1CCCC1)OCO3
InChIInChI=1S/C22H23Cl2NO3/c1-13-21(14-5-6-16(23)17(24)9-14)15-10-19-20(27-12-26-19)11-18(15)28-22(13,2)25-7-3-4-8-25/h5-6,9-11,13,21H,3-4,7-8,12H2,1-2H3
InChIKeyAWHYQLPXMIHKLX-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.69
Rot. Bonds2

About 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine

1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine (PubChem CID 3751695) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine.

Molecular Properties

Compound Name1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
PubChem CID3751695
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
SMILESCC1C(c2ccc(Cl)c(Cl)c2)c2cc3c(cc2OC1(C)N1CCCC1)OCO3
InChIInChI=1S/C22H23Cl2NO3/c1-13-21(14-5-6-16(23)17(24)9-14)15-10-19-20(27-12-26-19)11-18(15)28-22(13,2)25-7-3-4-8-25/h5-6,9-11,13,21H,3-4,7-8,12H2,1-2H3
InChIKeyAWHYQLPXMIHKLX-UHFFFAOYSA-N
XLogP5.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
The IUPAC name of 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine (CID 3751695) is 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine.
What is the SMILES notation for 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
The canonical SMILES for 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine is CC1C(c2ccc(Cl)c(Cl)c2)c2cc3c(cc2OC1(C)N1CCCC1)OCO3.
What is the InChIKey of 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
The InChIKey is AWHYQLPXMIHKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-13-21(14-5-6-16(23)17(24)9-14)15-10-19-20(27-12-26-19)11-18(15)28-22(13,2)25-7-3-4-8-25/h5-6,9-11,13,21H,3-4,7-8,12H2,1-2H3.
What are the key properties of 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine?
1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine has a molecular weight of 420.34 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine is sourced from PubChem (CID 3751695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).