bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate

C23H27ClO9 — CID 163405688

IUPACbis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(C)OC(=O)c1c(Cl)ccc(CC(C)O)c1C(=O)OC(C)OC(=O)C(=C)C
InChIInChI=1S/C23H27ClO9/c1-11(2)20(26)30-14(6)32-22(28)18-16(10-13(5)25)8-9-17(24)19(18)23(29)33-15(7)31-21(27)12(3)4/h8-9,13-15,25H,1,3,10H2,2,4-7H3
InChIKeyLDDTTXIOORWBQL-UHFFFAOYSA-N
MW482.91 g/mol
LogP3.51
Rot. Bonds10

About bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate

bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate (PubChem CID 163405688) has the molecular formula C23H27ClO9 and a molecular weight of 482.91 g/mol. Its IUPAC name is bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate
PubChem CID163405688
Molecular FormulaC23H27ClO9
Molecular Weight482.91 g/mol
Exact Mass482.13
IUPAC Namebis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(C)OC(=O)c1c(Cl)ccc(CC(C)O)c1C(=O)OC(C)OC(=O)C(=C)C
InChIInChI=1S/C23H27ClO9/c1-11(2)20(26)30-14(6)32-22(28)18-16(10-13(5)25)8-9-17(24)19(18)23(29)33-15(7)31-21(27)12(3)4/h8-9,13-15,25H,1,3,10H2,2,4-7H3
InChIKeyLDDTTXIOORWBQL-UHFFFAOYSA-N
XLogP3.51
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
The IUPAC name of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate (CID 163405688) is bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
The canonical SMILES for bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate is C=C(C)C(=O)OC(C)OC(=O)c1c(Cl)ccc(CC(C)O)c1C(=O)OC(C)OC(=O)C(=C)C.
What is the InChIKey of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
The InChIKey is LDDTTXIOORWBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO9/c1-11(2)20(26)30-14(6)32-22(28)18-16(10-13(5)25)8-9-17(24)19(18)23(29)33-15(7)31-21(27)12(3)4/h8-9,13-15,25H,1,3,10H2,2,4-7H3.
What are the key properties of bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate has a molecular weight of 482.91 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-chloro-6-(2-hydroxypropyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 163405688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).