1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate

C26H20Cl6O8 — CID 89398716

IUPAC1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
SMILESCC1CC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1C[C@@H]1C
InChIInChI=1S/C26H20Cl6O8/c1-9-3-11(9)7-37-23(33)17-19(31)13(27)5-15(29)21(17)39-25(35)26(36)40-22-16(30)6-14(28)20(32)18(22)24(34)38-8-12-4-10(12)2/h5-6,9-12H,3-4,7-8H2,1-2H3/t9-,10?,11?,12?/m0/s1
InChIKeyLEDITJSGENYGIF-ZLMIFYAYSA-N
MW673.16 g/mol
LogP7.74
Rot. Bonds8

About 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate

1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate (PubChem CID 89398716) has the molecular formula C26H20Cl6O8 and a molecular weight of 673.16 g/mol. Its IUPAC name is 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Name1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
PubChem CID89398716
Molecular FormulaC26H20Cl6O8
Molecular Weight673.16 g/mol
Exact Mass669.93
IUPAC Name1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
SMILESCC1CC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1C[C@@H]1C
InChIInChI=1S/C26H20Cl6O8/c1-9-3-11(9)7-37-23(33)17-19(31)13(27)5-15(29)21(17)39-25(35)26(36)40-22-16(30)6-14(28)20(32)18(22)24(34)38-8-12-4-10(12)2/h5-6,9-12H,3-4,7-8H2,1-2H3/t9-,10?,11?,12?/m0/s1
InChIKeyLEDITJSGENYGIF-ZLMIFYAYSA-N
XLogP7.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.16
LogP ≤ 57.74
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-[(3-methyl-2-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273143
bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273191
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
bis[3,4,6-trichloro-2-[(2,2,4-trimethylcyclopentyl)methoxycarbonyl]phenyl] oxalate
CID 87273145
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87272895
bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273163
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-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid
CID 154000520
bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273523
bis[3,4,6-trichloro-2-[(3-methyl-3-propan-2-ylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273071
bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87273121
bis[3,4,6-trichloro-2-[(2-ethyl-3-propan-2-ylcyclopropyl)methoxycarbonyl]phenyl] oxalate
CID 87272522

Frequently Asked Questions

What is the IUPAC name of 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate?
The IUPAC name of 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) is 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate is CC1CC1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1C[C@@H]1C.
What is the InChIKey of 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate?
The InChIKey is LEDITJSGENYGIF-ZLMIFYAYSA-N. The full InChI is InChI=1S/C26H20Cl6O8/c1-9-3-11(9)7-37-23(33)17-19(31)13(27)5-15(29)21(17)39-25(35)26(36)40-22-16(30)6-14(28)20(32)18(22)24(34)38-8-12-4-10(12)2/h5-6,9-12H,3-4,7-8H2,1-2H3/t9-,10?,11?,12?/m0/s1.
What are the key properties of 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate?
1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate has a molecular weight of 673.16 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 89398716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).