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

C34H36Cl6O8 — CID 87272822

IUPACbis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
SMILESCC1CC(CCOC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCCC2CC(C)C(C)C2)CC1C
InChIInChI=1S/C34H36Cl6O8/c1-15-9-19(10-16(15)2)5-7-45-31(41)25-27(39)21(35)13-23(37)29(25)47-33(43)34(44)48-30-24(38)14-22(36)28(40)26(30)32(42)46-8-6-20-11-17(3)18(4)12-20/h13-20H,5-12H2,1-4H3
InChIKeyCNMRFFHAMIPPRW-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.58
Rot. Bonds10

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

bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate (PubChem CID 87272822) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
PubChem CID87272822
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
SMILESCC1CC(CCOC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCCC2CC(C)C(C)C2)CC1C
InChIInChI=1S/C34H36Cl6O8/c1-15-9-19(10-16(15)2)5-7-45-31(41)25-27(39)21(35)13-23(37)29(25)47-33(43)34(44)48-30-24(38)14-22(36)28(40)26(30)32(42)46-8-6-20-11-17(3)18(4)12-20/h13-20H,5-12H2,1-4H3
InChIKeyCNMRFFHAMIPPRW-UHFFFAOYSA-N
XLogP10.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 510.58
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'}

Analyze bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87272749
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[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273523
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210
bis[3,4,6-trichloro-2-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87272895
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
bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273191
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
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

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate (CID 87272822) is bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate is CC1CC(CCOC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCCC2CC(C)C(C)C2)CC1C.
What is the InChIKey of bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate?
The InChIKey is CNMRFFHAMIPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-15-9-19(10-16(15)2)5-7-45-31(41)25-27(39)21(35)13-23(37)29(25)47-33(43)34(44)48-30-24(38)14-22(36)28(40)26(30)32(42)46-8-6-20-11-17(3)18(4)12-20/h13-20H,5-12H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.58, 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-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87272822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).