bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate

C40H38Cl2N2O6S2 — CID 66577617

IUPACbis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate
SMILESCN(C)C(CC(Oc1cccc2ccccc12)c1ccc(Cl)s1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1ccc(Cl)s1)N(C)C
InChIInChI=1S/C40H38Cl2N2O6S2/c1-43(2)37(23-31(33-19-21-35(41)51-33)47-29-17-9-13-25-11-5-7-15-27(25)29)49-39(45)40(46)50-38(44(3)4)24-32(34-20-22-36(42)52-34)48-30-18-10-14-26-12-6-8-16-28(26)30/h5-22,31-32,37-38H,23-24H2,1-4H3
InChIKeyMVWURMYKUBVMPQ-UHFFFAOYSA-N
MW777.79 g/mol
LogP10.01
Rot. Bonds14

About bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate

bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate (PubChem CID 66577617) has the molecular formula C40H38Cl2N2O6S2 and a molecular weight of 777.79 g/mol. Its IUPAC name is bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate.

Molecular Properties

Compound Namebis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate
PubChem CID66577617
Molecular FormulaC40H38Cl2N2O6S2
Molecular Weight777.79 g/mol
Exact Mass776.15
IUPAC Namebis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate
SMILESCN(C)C(CC(Oc1cccc2ccccc12)c1ccc(Cl)s1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1ccc(Cl)s1)N(C)C
InChIInChI=1S/C40H38Cl2N2O6S2/c1-43(2)37(23-31(33-19-21-35(41)51-33)47-29-17-9-13-25-11-5-7-15-27(25)29)49-39(45)40(46)50-38(44(3)4)24-32(34-20-22-36(42)52-34)48-30-18-10-14-26-12-6-8-16-28(26)30/h5-22,31-32,37-38H,23-24H2,1-4H3
InChIKeyMVWURMYKUBVMPQ-UHFFFAOYSA-N
XLogP10.01
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.79
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate?
The IUPAC name of bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate (CID 66577617) is bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate.
What is the SMILES notation for bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate?
The canonical SMILES for bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate is CN(C)C(CC(Oc1cccc2ccccc12)c1ccc(Cl)s1)OC(=O)C(=O)OC(CC(Oc1cccc2ccccc12)c1ccc(Cl)s1)N(C)C.
What is the InChIKey of bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate?
The InChIKey is MVWURMYKUBVMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2N2O6S2/c1-43(2)37(23-31(33-19-21-35(41)51-33)47-29-17-9-13-25-11-5-7-15-27(25)29)49-39(45)40(46)50-38(44(3)4)24-32(34-20-22-36(42)52-34)48-30-18-10-14-26-12-6-8-16-28(26)30/h5-22,31-32,37-38H,23-24H2,1-4H3.
What are the key properties of bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate?
bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate has a molecular weight of 777.79 g/mol, XLogP of 10.01, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate is sourced from PubChem (CID 66577617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).