bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate

C30H28Cl6O8 — CID 87275816

IUPACbis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate
SMILESCCCC1(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2(CCC)CC2)CC1
InChIInChI=1S/C30H28Cl6O8/c1-3-5-29(7-8-29)13-41-25(37)19-21(35)15(31)11-17(33)23(19)43-27(39)28(40)44-24-18(34)12-16(32)22(36)20(24)26(38)42-14-30(6-4-2)9-10-30/h11-12H,3-10,13-14H2,1-2H3
InChIKeyRCWPKRAGPUVTFM-UHFFFAOYSA-N
MW729.26 g/mol
LogP9.59
Rot. Bonds12

About bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate (PubChem CID 87275816) has the molecular formula C30H28Cl6O8 and a molecular weight of 729.26 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate
PubChem CID87275816
Molecular FormulaC30H28Cl6O8
Molecular Weight729.26 g/mol
Exact Mass725.99
IUPAC Namebis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate
SMILESCCCC1(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2(CCC)CC2)CC1
InChIInChI=1S/C30H28Cl6O8/c1-3-5-29(7-8-29)13-41-25(37)19-21(35)15(31)11-17(33)23(19)43-27(39)28(40)44-24-18(34)12-16(32)22(36)20(24)26(38)42-14-30(6-4-2)9-10-30/h11-12H,3-10,13-14H2,1-2H3
InChIKeyRCWPKRAGPUVTFM-UHFFFAOYSA-N
XLogP9.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.26
LogP ≤ 59.59
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-[(1-propylcyclopropyl)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
Chwastox D
CID 23673659
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
Dicamba-MCPA mixt.
CID 119062
2-(4-Chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid
CID 185902
Benzoic acid, 3,6-dichloro-2-methoxy-, mixt. with (2,4-dichlorophenoxy)acetic acid and 2-(2,4-dichlorophenoxy)propanoic acid
CID 155993
3,6-Dichloro-2-methoxybenzoic acid mixt. with 2-(4-chloro-2-methylphenoxy)propanoic acid and (2,4-dichlorophenoxy)acetic acid
CID 11686101
3,6-Dichloro-2-methoxybenzoic acid mixt. with (2,4-dichlorophenoxy)acetic acid and disodium methylarsonate
CID 165360495
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

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate (CID 87275816) is bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate is CCCC1(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2(CCC)CC2)CC1.
What is the InChIKey of bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
The InChIKey is RCWPKRAGPUVTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl6O8/c1-3-5-29(7-8-29)13-41-25(37)19-21(35)15(31)11-17(33)23(19)43-27(39)28(40)44-24-18(34)12-16(32)22(36)20(24)26(38)42-14-30(6-4-2)9-10-30/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate has a molecular weight of 729.26 g/mol, XLogP of 9.59, 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-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87275816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).