4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate

C19H18F2O4 — CID 91715583

IUPAC4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
SMILESCC(C)c1ccc(OC(=O)CCC(=O)Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C19H18F2O4/c1-12(2)13-3-5-16(6-4-13)24-18(22)7-8-19(23)25-17-10-14(20)9-15(21)11-17/h3-6,9-12H,7-8H2,1-2H3
InChIKeyXTMUTVDXKRYJJU-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.38
Rot. Bonds6

About 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate

4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate (PubChem CID 91715583) has the molecular formula C19H18F2O4 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate.

Molecular Properties

Compound Name4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
PubChem CID91715583
Molecular FormulaC19H18F2O4
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
SMILESCC(C)c1ccc(OC(=O)CCC(=O)Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C19H18F2O4/c1-12(2)13-3-5-16(6-4-13)24-18(22)7-8-19(23)25-17-10-14(20)9-15(21)11-17/h3-6,9-12H,7-8H2,1-2H3
InChIKeyXTMUTVDXKRYJJU-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
CID 59344671
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate
CID 110671082
(3,5-difluorophenyl) 6-bromohexanoate
CID 549761
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
(4-propan-2-ylphenyl) carbamate
CID 57008477
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
bis(4-methylphenyl) butanedioate
CID 14740597
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
The IUPAC name of 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate (CID 91715583) is 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate.
What is the SMILES notation for 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
The canonical SMILES for 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate is CC(C)c1ccc(OC(=O)CCC(=O)Oc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
The InChIKey is XTMUTVDXKRYJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O4/c1-12(2)13-3-5-16(6-4-13)24-18(22)7-8-19(23)25-17-10-14(20)9-15(21)11-17/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate has a molecular weight of 348.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate is sourced from PubChem (CID 91715583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).