(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate

C16H14Cl2N4O4 — CID 57437214

IUPAC(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)c(OCCn3cnnn3)c2Cl)CCC1
InChIInChI=1S/C16H14Cl2N4O4/c17-13-5-4-12(16(24)26-11-3-1-2-10(23)8-11)14(18)15(13)25-7-6-22-9-19-20-21-22/h4-5,8-9H,1-3,6-7H2
InChIKeyFGEFMKPSCSOGSO-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.85
Rot. Bonds6

About (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate

(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate (PubChem CID 57437214) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
PubChem CID57437214
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)c(OCCn3cnnn3)c2Cl)CCC1
InChIInChI=1S/C16H14Cl2N4O4/c17-13-5-4-12(16(24)26-11-3-1-2-10(23)8-11)14(18)15(13)25-7-6-22-9-19-20-21-22/h4-5,8-9H,1-3,6-7H2
InChIKeyFGEFMKPSCSOGSO-UHFFFAOYSA-N
XLogP2.85
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate (CID 57437214) is (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate is O=C1C=C(OC(=O)c2ccc(Cl)c(OCCn3cnnn3)c2Cl)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The InChIKey is FGEFMKPSCSOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c17-13-5-4-12(16(24)26-11-3-1-2-10(23)8-11)14(18)15(13)25-7-6-22-9-19-20-21-22/h4-5,8-9H,1-3,6-7H2.
What are the key properties of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate has a molecular weight of 397.22 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 57437214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).