4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate

C10H8Cl2O6 — CID 21427911

IUPAC4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate
SMILESO=C(OCl)c1ccc(C(=O)OCC(O)O)c(Cl)c1
InChIInChI=1S/C10H8Cl2O6/c11-7-3-5(9(15)18-12)1-2-6(7)10(16)17-4-8(13)14/h1-3,8,13-14H,4H2
InChIKeyKYHBRHVDUOOJOB-UHFFFAOYSA-N
MW295.07 g/mol
LogP1.12
Rot. Bonds4

About 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate

4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate (PubChem CID 21427911) has the molecular formula C10H8Cl2O6 and a molecular weight of 295.07 g/mol. Its IUPAC name is 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate
PubChem CID21427911
Molecular FormulaC10H8Cl2O6
Molecular Weight295.07 g/mol
Exact Mass293.97
IUPAC Name4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate
SMILESO=C(OCl)c1ccc(C(=O)OCC(O)O)c(Cl)c1
InChIInChI=1S/C10H8Cl2O6/c11-7-3-5(9(15)18-12)1-2-6(7)10(16)17-4-8(13)14/h1-3,8,13-14H,4H2
InChIKeyKYHBRHVDUOOJOB-UHFFFAOYSA-N
XLogP1.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.07
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
CID 22168298
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
CID 11692780
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452
4-bromooxycarbonyl-2-chlorobenzoic acid
CID 174368712

Frequently Asked Questions

What is the IUPAC name of 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate (CID 21427911) is 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate is O=C(OCl)c1ccc(C(=O)OCC(O)O)c(Cl)c1.
What is the InChIKey of 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate?
The InChIKey is KYHBRHVDUOOJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O6/c11-7-3-5(9(15)18-12)1-2-6(7)10(16)17-4-8(13)14/h1-3,8,13-14H,4H2.
What are the key properties of 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate?
4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate has a molecular weight of 295.07 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-chloro 1-O-(2,2-dihydroxyethyl) 2-chlorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 21427911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).