(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate

C17H16Cl2N4O4 — CID 57437231

IUPAC(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate
SMILESCc1nnnn1CCOc1c(Cl)ccc(C(=O)OC2=CC(=O)CCC2)c1Cl
InChIInChI=1S/C17H16Cl2N4O4/c1-10-20-21-22-23(10)7-8-26-16-14(18)6-5-13(15(16)19)17(25)27-12-4-2-3-11(24)9-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyACGYHWDDQREZDN-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.16
Rot. Bonds6

About (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate

(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate (PubChem CID 57437231) has the molecular formula C17H16Cl2N4O4 and a molecular weight of 411.25 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate
PubChem CID57437231
Molecular FormulaC17H16Cl2N4O4
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate
SMILESCc1nnnn1CCOc1c(Cl)ccc(C(=O)OC2=CC(=O)CCC2)c1Cl
InChIInChI=1S/C17H16Cl2N4O4/c1-10-20-21-22-23(10)7-8-26-16-14(18)6-5-13(15(16)19)17(25)27-12-4-2-3-11(24)9-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyACGYHWDDQREZDN-UHFFFAOYSA-N
XLogP3.16
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate (CID 57437231) is (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate is Cc1nnnn1CCOc1c(Cl)ccc(C(=O)OC2=CC(=O)CCC2)c1Cl.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
The InChIKey is ACGYHWDDQREZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4/c1-10-20-21-22-23(10)7-8-26-16-14(18)6-5-13(15(16)19)17(25)27-12-4-2-3-11(24)9-12/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate has a molecular weight of 411.25 g/mol, XLogP of 3.16, 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-(5-methyltetrazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 57437231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).