1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C14H14ClF3O4 — CID 91732430

IUPAC1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)OC(C)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H14ClF3O4/c1-8-3-4-11(10(15)7-8)22-13(20)6-5-12(19)21-9(2)14(16,17)18/h3-4,7,9H,5-6H2,1-2H3
InChIKeyGXDCKHCFHBUYTJ-UHFFFAOYSA-N
MW338.71 g/mol
LogP3.83
Rot. Bonds5

About 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732430) has the molecular formula C14H14ClF3O4 and a molecular weight of 338.71 g/mol. Its IUPAC name is 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732430
Molecular FormulaC14H14ClF3O4
Molecular Weight338.71 g/mol
Exact Mass338.05
IUPAC Name1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)OC(C)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H14ClF3O4/c1-8-3-4-11(10(15)7-8)22-13(20)6-5-12(19)21-9(2)14(16,17)18/h3-4,7,9H,5-6H2,1-2H3
InChIKeyGXDCKHCFHBUYTJ-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732430) is 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is Cc1ccc(OC(=O)CCC(=O)OC(C)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is GXDCKHCFHBUYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O4/c1-8-3-4-11(10(15)7-8)22-13(20)6-5-12(19)21-9(2)14(16,17)18/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 338.71 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-4-methylphenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).