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

C32H32Cl6O8 — CID 87273210

IUPACbis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
SMILESCCC1C(C)C1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)C1CC
InChIInChI=1S/C32H32Cl6O8/c1-5-15-13(3)17(15)7-9-43-29(39)23-25(37)19(33)11-21(35)27(23)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-10-8-18-14(4)16(18)6-2/h11-18H,5-10H2,1-4H3
InChIKeyRXZRNPWKPYBESL-UHFFFAOYSA-N
MW757.32 g/mol
LogP9.80
Rot. Bonds12

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

bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate (PubChem CID 87273210) has the molecular formula C32H32Cl6O8 and a molecular weight of 757.32 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
PubChem CID87273210
Molecular FormulaC32H32Cl6O8
Molecular Weight757.32 g/mol
Exact Mass754.02
IUPAC Namebis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
SMILESCCC1C(C)C1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)C1CC
InChIInChI=1S/C32H32Cl6O8/c1-5-15-13(3)17(15)7-9-43-29(39)23-25(37)19(33)11-21(35)27(23)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-10-8-18-14(4)16(18)6-2/h11-18H,5-10H2,1-4H3
InChIKeyRXZRNPWKPYBESL-UHFFFAOYSA-N
XLogP9.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.32
LogP ≤ 59.80
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-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87273121
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate
CID 87272522
bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87272749
bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273523
bis[3,4,6-trichloro-2-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
CID 87273456
bis[3,4,6-trichloro-2-[(3-methyl-2-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273143
2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 88957969
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
CID 87272823

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate (CID 87273210) is bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate is CCC1C(C)C1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)C1CC.
What is the InChIKey of bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate?
The InChIKey is RXZRNPWKPYBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl6O8/c1-5-15-13(3)17(15)7-9-43-29(39)23-25(37)19(33)11-21(35)27(23)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-10-8-18-14(4)16(18)6-2/h11-18H,5-10H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate has a molecular weight of 757.32 g/mol, XLogP of 9.80, 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-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87273210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).