bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate

C30H28Cl6O8 — CID 87272895

IUPACbis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
SMILESCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C1CC1C)C1CC1C
InChIInChI=1S/C30H28Cl6O8/c1-11-5-15(11)13(3)9-41-27(37)21-23(35)17(31)7-19(33)25(21)43-29(39)30(40)44-26-20(34)8-18(32)24(36)22(26)28(38)42-10-14(4)16-6-12(16)2/h7-8,11-16H,5-6,9-10H2,1-4H3
InChIKeyCLIBMSNGNOAOKN-UHFFFAOYSA-N
MW729.26 g/mol
LogP9.02
Rot. Bonds10

About bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate (PubChem CID 87272895) has the molecular formula C30H28Cl6O8 and a molecular weight of 729.26 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
PubChem CID87272895
Molecular FormulaC30H28Cl6O8
Molecular Weight729.26 g/mol
Exact Mass725.99
IUPAC Namebis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
SMILESCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C1CC1C)C1CC1C
InChIInChI=1S/C30H28Cl6O8/c1-11-5-15(11)13(3)9-41-27(37)21-23(35)17(31)7-19(33)25(21)43-29(39)30(40)44-26-20(34)8-18(32)24(36)22(26)28(38)42-10-14(4)16-6-12(16)2/h7-8,11-16H,5-6,9-10H2,1-4H3
InChIKeyCLIBMSNGNOAOKN-UHFFFAOYSA-N
XLogP9.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.26
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-[3,4,6-trichloro-2-[2-methyl-3-[(2R)-2-methylcyclopropyl]butoxy]carbonylphenyl] 2-O-[3,4,6-trichloro-2-[2-methyl-3-[(2S)-2-methylcyclopropyl]butoxy]carbonylphenyl] oxalate
CID 89398704
bis[3,4,6-trichloro-2-[2-(2-propylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87273130
bis[3,4,6-trichloro-2-[2-(3-methylcyclopentyl)propoxycarbonyl]phenyl] oxalate
CID 87272614
1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
CID 89398716
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
CID 88957821
bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate
CID 87273256
bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273163
bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
bis[3,4,6-trichloro-2-[(3-methyl-2-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273143

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate (CID 87272895) is bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate is CC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C1CC1C)C1CC1C.
What is the InChIKey of bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate?
The InChIKey is CLIBMSNGNOAOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl6O8/c1-11-5-15(11)13(3)9-41-27(37)21-23(35)17(31)7-19(33)25(21)43-29(39)30(40)44-26-20(34)8-18(32)24(36)22(26)28(38)42-10-14(4)16-6-12(16)2/h7-8,11-16H,5-6,9-10H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate has a molecular weight of 729.26 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87272895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).