3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one

C16H13Cl3N4O3 — CID 11315995

IUPAC3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(Cl)=C1C(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl
InChIInChI=1S/C16H13Cl3N4O3/c17-10-2-1-3-12(24)13(10)15(25)9-4-5-11(18)16(14(9)19)26-7-6-23-8-20-21-22-23/h4-5,8H,1-3,6-7H2
InChIKeyOVIZRXMWSZHVDU-UHFFFAOYSA-N
MW415.66 g/mol
LogP3.49
Rot. Bonds6

About 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one

3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one (PubChem CID 11315995) has the molecular formula C16H13Cl3N4O3 and a molecular weight of 415.66 g/mol. Its IUPAC name is 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one
PubChem CID11315995
Molecular FormulaC16H13Cl3N4O3
Molecular Weight415.66 g/mol
Exact Mass414.01
IUPAC Name3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(Cl)=C1C(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl
InChIInChI=1S/C16H13Cl3N4O3/c17-10-2-1-3-12(24)13(10)15(25)9-4-5-11(18)16(14(9)19)26-7-6-23-8-20-21-22-23/h4-5,8H,1-3,6-7H2
InChIKeyOVIZRXMWSZHVDU-UHFFFAOYSA-N
XLogP3.49
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one (CID 11315995) is 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one is O=C1CCCC(Cl)=C1C(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl.
What is the InChIKey of 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one?
The InChIKey is OVIZRXMWSZHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O3/c17-10-2-1-3-12(24)13(10)15(25)9-4-5-11(18)16(14(9)19)26-7-6-23-8-20-21-22-23/h4-5,8H,1-3,6-7H2.
What are the key properties of 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one?
3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one has a molecular weight of 415.66 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11315995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).