dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

C14H14Cl4O4 — CID 87817981

IUPACdipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC(C)C
InChIInChI=1S/C14H14Cl4O4/c1-5(2)21-13(19)7-8(14(20)22-6(3)4)10(16)12(18)11(17)9(7)15/h5-6H,1-4H3
InChIKeyOGUXNWYOZFCMFO-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.43
Rot. Bonds4

About dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (PubChem CID 87817981) has the molecular formula C14H14Cl4O4 and a molecular weight of 388.07 g/mol. Its IUPAC name is dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
PubChem CID87817981
Molecular FormulaC14H14Cl4O4
Molecular Weight388.07 g/mol
Exact Mass385.96
IUPAC Namedipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC(C)C
InChIInChI=1S/C14H14Cl4O4/c1-5(2)21-13(19)7-8(14(20)22-6(3)4)10(16)12(18)11(17)9(7)15/h5-6H,1-4H3
InChIKeyOGUXNWYOZFCMFO-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (CID 87817981) is dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is CC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The InChIKey is OGUXNWYOZFCMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl4O4/c1-5(2)21-13(19)7-8(14(20)22-6(3)4)10(16)12(18)11(17)9(7)15/h5-6H,1-4H3.
What are the key properties of dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate has a molecular weight of 388.07 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 87817981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).