bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate

C38H50Cl4O8 — CID 21493726

IUPACbis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate
SMILESCCCCCCCCc1c(Cl)cc(C(=O)OC(C)C)c(OC(=O)C(=O)Oc2c(C(=O)OC(C)C)cc(Cl)c(CCCCCCCC)c2Cl)c1Cl
InChIInChI=1S/C38H50Cl4O8/c1-7-9-11-13-15-17-19-25-29(39)21-27(35(43)47-23(3)4)33(31(25)41)49-37(45)38(46)50-34-28(36(44)48-24(5)6)22-30(40)26(32(34)42)20-18-16-14-12-10-8-2/h21-24H,7-20H2,1-6H3
InChIKeyMOZRZEJPFSYKEJ-UHFFFAOYSA-N
MW776.62 g/mol
LogP11.75
Rot. Bonds20

About bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate

bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate (PubChem CID 21493726) has the molecular formula C38H50Cl4O8 and a molecular weight of 776.62 g/mol. Its IUPAC name is bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate.

Molecular Properties

Compound Namebis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate
PubChem CID21493726
Molecular FormulaC38H50Cl4O8
Molecular Weight776.62 g/mol
Exact Mass774.23
IUPAC Namebis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate
SMILESCCCCCCCCc1c(Cl)cc(C(=O)OC(C)C)c(OC(=O)C(=O)Oc2c(C(=O)OC(C)C)cc(Cl)c(CCCCCCCC)c2Cl)c1Cl
InChIInChI=1S/C38H50Cl4O8/c1-7-9-11-13-15-17-19-25-29(39)21-27(35(43)47-23(3)4)33(31(25)41)49-37(45)38(46)50-34-28(36(44)48-24(5)6)22-30(40)26(32(34)42)20-18-16-14-12-10-8-2/h21-24H,7-20H2,1-6H3
InChIKeyMOZRZEJPFSYKEJ-UHFFFAOYSA-N
XLogP11.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.62
LogP ≤ 511.75
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate?
The IUPAC name of bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate (CID 21493726) is bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate.
What is the SMILES notation for bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate?
The canonical SMILES for bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate is CCCCCCCCc1c(Cl)cc(C(=O)OC(C)C)c(OC(=O)C(=O)Oc2c(C(=O)OC(C)C)cc(Cl)c(CCCCCCCC)c2Cl)c1Cl.
What is the InChIKey of bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate?
The InChIKey is MOZRZEJPFSYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50Cl4O8/c1-7-9-11-13-15-17-19-25-29(39)21-27(35(43)47-23(3)4)33(31(25)41)49-37(45)38(46)50-34-28(36(44)48-24(5)6)22-30(40)26(32(34)42)20-18-16-14-12-10-8-2/h21-24H,7-20H2,1-6H3.
What are the key properties of bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate?
bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate has a molecular weight of 776.62 g/mol, XLogP of 11.75, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate is sourced from PubChem (CID 21493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).