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

C17H16Cl2N4O4 — CID 57437229

IUPAC(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)c(OCCCn3cnnn3)c2Cl)CCC1
InChIInChI=1S/C17H16Cl2N4O4/c18-14-6-5-13(17(25)27-12-4-1-3-11(24)9-12)15(19)16(14)26-8-2-7-23-10-20-21-22-23/h5-6,9-10H,1-4,7-8H2
InChIKeyDQTHLKAQDMYVOA-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.24
Rot. Bonds7

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

(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate (PubChem CID 57437229) 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-[3-(tetrazol-1-yl)propoxy]benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate
PubChem CID57437229
Molecular FormulaC17H16Cl2N4O4
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)c(OCCCn3cnnn3)c2Cl)CCC1
InChIInChI=1S/C17H16Cl2N4O4/c18-14-6-5-13(17(25)27-12-4-1-3-11(24)9-12)15(19)16(14)26-8-2-7-23-10-20-21-22-23/h5-6,9-10H,1-4,7-8H2
InChIKeyDQTHLKAQDMYVOA-UHFFFAOYSA-N
XLogP3.24
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate (CID 57437229) is (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate is O=C1C=C(OC(=O)c2ccc(Cl)c(OCCCn3cnnn3)c2Cl)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate?
The InChIKey is DQTHLKAQDMYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4/c18-14-6-5-13(17(25)27-12-4-1-3-11(24)9-12)15(19)16(14)26-8-2-7-23-10-20-21-22-23/h5-6,9-10H,1-4,7-8H2.
What are the key properties of (3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate?
(3-oxocyclohexen-1-yl) 2,4-dichloro-3-[3-(tetrazol-1-yl)propoxy]benzoate has a molecular weight of 411.25 g/mol, XLogP of 3.24, 7 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-[3-(tetrazol-1-yl)propoxy]benzoate is sourced from PubChem (CID 57437229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).