bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate

C34H36Cl6O8 — CID 88957960

IUPACbis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
SMILESCC(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)C1(C)CCC1)C1(C)CCC1
InChIInChI=1S/C34H36Cl6O8/c1-17(33(3)9-5-10-33)7-13-45-29(41)23-25(39)19(35)15-21(37)27(23)47-31(43)32(44)48-28-22(38)16-20(36)26(40)24(28)30(42)46-14-8-18(2)34(4)11-6-12-34/h15-18H,5-14H2,1-4H3
InChIKeyONSLLKAPAZPGET-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.86
Rot. Bonds12

About bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate (PubChem CID 88957960) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
PubChem CID88957960
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
SMILESCC(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)C1(C)CCC1)C1(C)CCC1
InChIInChI=1S/C34H36Cl6O8/c1-17(33(3)9-5-10-33)7-13-45-29(41)23-25(39)19(35)15-21(37)27(23)47-31(43)32(44)48-28-22(38)16-20(36)26(40)24(28)30(42)46-14-8-18(2)34(4)11-6-12-34/h15-18H,5-14H2,1-4H3
InChIKeyONSLLKAPAZPGET-UHFFFAOYSA-N
XLogP10.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 510.86
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

bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-[(3-methyl-3-propan-2-ylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273071
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273303
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87272749

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate (CID 88957960) is bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate is CC(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)C1(C)CCC1)C1(C)CCC1.
What is the InChIKey of bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate?
The InChIKey is ONSLLKAPAZPGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-17(33(3)9-5-10-33)7-13-45-29(41)23-25(39)19(35)15-21(37)27(23)47-31(43)32(44)48-28-22(38)16-20(36)26(40)24(28)30(42)46-14-8-18(2)34(4)11-6-12-34/h15-18H,5-14H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.86, 12 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-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 88957960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).