2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate

C26H26Cl6O8 — CID 20690175

IUPAC2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate
SMILESCCCCCOOCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC
InChIInChI=1S/C26H26Cl6O8/c1-3-5-7-9-36-24(33)19-21(32)16(28)12-18(30)23(19)40-26(35)25(34)39-22-14(13-38-37-10-8-6-4-2)20(31)15(27)11-17(22)29/h11-12H,3-10,13H2,1-2H3
InChIKeyBHAAVTGAULQWOO-UHFFFAOYSA-N
MW679.20 g/mol
LogP9.10
Rot. Bonds14

About 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate

2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate (PubChem CID 20690175) has the molecular formula C26H26Cl6O8 and a molecular weight of 679.20 g/mol. Its IUPAC name is 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate.

Molecular Properties

Compound Name2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate
PubChem CID20690175
Molecular FormulaC26H26Cl6O8
Molecular Weight679.20 g/mol
Exact Mass675.98
IUPAC Name2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate
SMILESCCCCCOOCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC
InChIInChI=1S/C26H26Cl6O8/c1-3-5-7-9-36-24(33)19-21(32)16(28)12-18(30)23(19)40-26(35)25(34)39-22-14(13-38-37-10-8-6-4-2)20(31)15(27)11-17(22)29/h11-12H,3-10,13H2,1-2H3
InChIKeyBHAAVTGAULQWOO-UHFFFAOYSA-N
XLogP9.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.20
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate?
The IUPAC name of 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate (CID 20690175) is 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate.
What is the SMILES notation for 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate?
The canonical SMILES for 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate is CCCCCOOCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC.
What is the InChIKey of 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate?
The InChIKey is BHAAVTGAULQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl6O8/c1-3-5-7-9-36-24(33)19-21(32)16(28)12-18(30)23(19)40-26(35)25(34)39-22-14(13-38-37-10-8-6-4-2)20(31)15(27)11-17(22)29/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate?
2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate has a molecular weight of 679.20 g/mol, XLogP of 9.10, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate is sourced from PubChem (CID 20690175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).