bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate

C34H36Cl6O8 — CID 87273191

IUPACbis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
SMILESCCCC1CC(C)C1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1C(C)CC1CCC
InChIInChI=1S/C34H36Cl6O8/c1-5-7-17-9-15(3)19(17)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-20-16(4)10-18(20)8-6-2/h11-12,15-20H,5-10,13-14H2,1-4H3
InChIKeyBANDRZUTNCFBKB-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.58
Rot. Bonds12

About bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate (PubChem CID 87273191) 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-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
PubChem CID87273191
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
SMILESCCCC1CC(C)C1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1C(C)CC1CCC
InChIInChI=1S/C34H36Cl6O8/c1-5-7-17-9-15(3)19(17)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-20-16(4)10-18(20)8-6-2/h11-12,15-20H,5-10,13-14H2,1-4H3
InChIKeyBANDRZUTNCFBKB-UHFFFAOYSA-N
XLogP10.58
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 ≤ 510.58
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-methyl-4-propylcyclobutyl)methoxycarbonyl]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(2,4,5-trichloro-6-carbopentoxyphenyl) oxalate
CID 93137
Bis(2,3,5-trichloro-6-((pentyloxy)carbonyl)phenyl) oxalate
CID 3018575
Bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate
CID 15811956
Dicamba with 2,4-D
CID 24735
Bis(3,4,6-trichloro-2-methoxycarbonylphenyl) oxalate
CID 13828086
2,2'-[(1,2-Dioxoethane-1,2-diyl)bis(oxy)]bis(3,5,6-trichlorobenzoic acid)
CID 14009273
Bis[2-(butoxycarbonyl)-4,6-dichlorophenyl] ethanedioate
CID 14876873
2-(2-Butoxycarbonyl-3,4,6-trichlorophenoxy)-2-oxoacetic acid
CID 19775921
Bis(2-butoxycarbonyl-3,5,6-trichlorophenyl) oxalate
CID 20328115
2-O-(3,4,6-trichloro-2-pentoxycarbonylphenyl) 1-O-[3,4,6-trichloro-2-(pentylperoxymethyl)phenyl] oxalate
CID 20690175
Bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate
CID 21493724
Bis(2,4-dichloro-3-octyl-6-propan-2-yloxycarbonylphenyl) oxalate
CID 21493726

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate (CID 87273191) is bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate is CCCC1CC(C)C1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1C(C)CC1CCC.
What is the InChIKey of bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
The InChIKey is BANDRZUTNCFBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-5-7-17-9-15(3)19(17)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-20-16(4)10-18(20)8-6-2/h11-12,15-20H,5-10,13-14H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.58, 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-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87273191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).