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

C17H18Cl2N4O4 — CID 57437237

IUPAC(3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
SMILESO=C1CCCCC(OC(=O)c2ccc(Cl)c(OCCn3cnnn3)c2Cl)C1
InChIInChI=1S/C17H18Cl2N4O4/c18-14-6-5-13(17(25)27-12-4-2-1-3-11(24)9-12)15(19)16(14)26-8-7-23-10-20-21-22-23/h5-6,10,12H,1-4,7-9H2
InChIKeyHVSZTGWIXPKPGH-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.12
Rot. Bonds6

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

(3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate (PubChem CID 57437237) has the molecular formula C17H18Cl2N4O4 and a molecular weight of 413.26 g/mol. Its IUPAC name is (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Name(3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
PubChem CID57437237
Molecular FormulaC17H18Cl2N4O4
Molecular Weight413.26 g/mol
Exact Mass412.07
IUPAC Name(3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
SMILESO=C1CCCCC(OC(=O)c2ccc(Cl)c(OCCn3cnnn3)c2Cl)C1
InChIInChI=1S/C17H18Cl2N4O4/c18-14-6-5-13(17(25)27-12-4-2-1-3-11(24)9-12)15(19)16(14)26-8-7-23-10-20-21-22-23/h5-6,10,12H,1-4,7-9H2
InChIKeyHVSZTGWIXPKPGH-UHFFFAOYSA-N
XLogP3.12
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The IUPAC name of (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate (CID 57437237) is (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The canonical SMILES for (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate is O=C1CCCCC(OC(=O)c2ccc(Cl)c(OCCn3cnnn3)c2Cl)C1.
What is the InChIKey of (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The InChIKey is HVSZTGWIXPKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O4/c18-14-6-5-13(17(25)27-12-4-2-1-3-11(24)9-12)15(19)16(14)26-8-7-23-10-20-21-22-23/h5-6,10,12H,1-4,7-9H2.
What are the key properties of (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
(3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate has a molecular weight of 413.26 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocycloheptyl) 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 57437237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).