bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate

C34H36Cl6O8 — CID 87272522

IUPACbis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate
SMILESCCC1C(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2C(CC)C2C(C)C)C1C(C)C
InChIInChI=1S/C34H36Cl6O8/c1-7-15-17(23(15)13(3)4)11-45-31(41)25-27(39)19(35)9-21(37)29(25)47-33(43)34(44)48-30-22(38)10-20(36)28(40)26(30)32(42)46-12-18-16(8-2)24(18)14(5)6/h9-10,13-18,23-24H,7-8,11-12H2,1-6H3
InChIKeyUENRXVPZJKAHEX-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.29
Rot. Bonds12

About bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate (PubChem CID 87272522) 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-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate
PubChem CID87272522
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate
SMILESCCC1C(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2C(CC)C2C(C)C)C1C(C)C
InChIInChI=1S/C34H36Cl6O8/c1-7-15-17(23(15)13(3)4)11-45-31(41)25-27(39)19(35)9-21(37)29(25)47-33(43)34(44)48-30-22(38)10-20(36)28(40)26(30)32(42)46-12-18-16(8-2)24(18)14(5)6/h9-10,13-18,23-24H,7-8,11-12H2,1-6H3
InChIKeyUENRXVPZJKAHEX-UHFFFAOYSA-N
XLogP10.29
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 ≤ 510.29
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-ethyl-3-propan-2-ylcyclopropyl)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

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate (CID 87272522) is bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate is CCC1C(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2C(CC)C2C(C)C)C1C(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
The InChIKey is UENRXVPZJKAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-7-15-17(23(15)13(3)4)11-45-31(41)25-27(39)19(35)9-21(37)29(25)47-33(43)34(44)48-30-22(38)10-20(36)28(40)26(30)32(42)46-12-18-16(8-2)24(18)14(5)6/h9-10,13-18,23-24H,7-8,11-12H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.29, 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-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87272522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).