tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate

C18H24Cl2N2O3 — CID 70922412

IUPACtert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOc3c2ccc(Cl)c3Cl)CC1
InChIInChI=1S/C18H24Cl2N2O3/c1-18(2,3)25-17(23)22-9-7-21(8-10-22)14-6-11-24-16-12(14)4-5-13(19)15(16)20/h4-5,14H,6-11H2,1-3H3
InChIKeyJGEUYTFGZSONBJ-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate (PubChem CID 70922412) has the molecular formula C18H24Cl2N2O3 and a molecular weight of 387.31 g/mol. Its IUPAC name is tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
PubChem CID70922412
Molecular FormulaC18H24Cl2N2O3
Molecular Weight387.31 g/mol
Exact Mass386.12
IUPAC Nametert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCOc3c2ccc(Cl)c3Cl)CC1
InChIInChI=1S/C18H24Cl2N2O3/c1-18(2,3)25-17(23)22-9-7-21(8-10-22)14-6-11-24-16-12(14)4-5-13(19)15(16)20/h4-5,14H,6-11H2,1-3H3
InChIKeyJGEUYTFGZSONBJ-UHFFFAOYSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate (CID 70922412) is tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCOc3c2ccc(Cl)c3Cl)CC1.
What is the InChIKey of tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
The InChIKey is JGEUYTFGZSONBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O3/c1-18(2,3)25-17(23)22-9-7-21(8-10-22)14-6-11-24-16-12(14)4-5-13(19)15(16)20/h4-5,14H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate has a molecular weight of 387.31 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 70922412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).