2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid

C11H8Cl4O4 — CID 4622697

IUPAC2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8Cl4O4/c1-3(2)19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h3H,1-2H3,(H,16,17)
InChIKeyDDOHGXQMISKSCS-UHFFFAOYSA-N
MW345.99 g/mol
LogP4.56
Rot. Bonds3

About 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid

2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid (PubChem CID 4622697) has the molecular formula C11H8Cl4O4 and a molecular weight of 345.99 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid
PubChem CID4622697
Molecular FormulaC11H8Cl4O4
Molecular Weight345.99 g/mol
Exact Mass343.92
IUPAC Name2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8Cl4O4/c1-3(2)19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h3H,1-2H3,(H,16,17)
InChIKeyDDOHGXQMISKSCS-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Fthalide
CID 33791
Tetrachlorophthalic acid
CID 12442
Dipropyl tetrachlorophthalate
CID 81346
Chlorthal-monomethyl
CID 13455
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1,2-bis(2-ethylhexyl) ester
CID 118190
Dibutyl tetrachlorophthalate
CID 76389
3,4,5,6-Tetrachlorophenyl-1,2-dicrboxylatobis(tributyltin(IV))
CID 16684077
2,4,3-Benzodioxastannepin-1,5-dione, 3,3-dibutyl-6,7,8,9-tetrachloro-
CID 16683027
2-Octyl tetrachlorophthalate
CID 4196309
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1-butyl ester
CID 90430
Diethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251202

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid (CID 4622697) is 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid is CC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is DDOHGXQMISKSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl4O4/c1-3(2)19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h3H,1-2H3,(H,16,17).
What are the key properties of 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid?
2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 345.99 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 4622697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).