2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate

C15H19ClO4 — CID 23502163

IUPAC2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c(C)cc1C(=O)OCC(C)C
InChIInChI=1S/C15H19ClO4/c1-5-19-14(17)12-7-13(16)10(4)6-11(12)15(18)20-8-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyILPQQELXBDRHFH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.64
Rot. Bonds5

About 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate

2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate (PubChem CID 23502163) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
PubChem CID23502163
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c(C)cc1C(=O)OCC(C)C
InChIInChI=1S/C15H19ClO4/c1-5-19-14(17)12-7-13(16)10(4)6-11(12)15(18)20-8-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyILPQQELXBDRHFH-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 69119809
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate (CID 23502163) is 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(Cl)c(C)cc1C(=O)OCC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is ILPQQELXBDRHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-5-19-14(17)12-7-13(16)10(4)6-11(12)15(18)20-8-9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate?
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 298.77 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).