3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate

C17H14F2O4 — CID 91731173

IUPAC3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H14F2O4/c1-2-6-22-16(20)11-4-3-5-12(7-11)17(21)23-15-9-13(18)8-14(19)10-15/h3-5,7-10H,2,6H2,1H3
InChIKeyBZYGAYUWICITRD-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.75
Rot. Bonds5

About 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate

3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate (PubChem CID 91731173) has the molecular formula C17H14F2O4 and a molecular weight of 320.29 g/mol. Its IUPAC name is 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
PubChem CID91731173
Molecular FormulaC17H14F2O4
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C17H14F2O4/c1-2-6-22-16(20)11-4-3-5-12(7-11)17(21)23-15-9-13(18)8-14(19)10-15/h3-5,7-10H,2,6H2,1H3
InChIKeyBZYGAYUWICITRD-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
propyl 3-acetylbenzoate
CID 153251461
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802

Frequently Asked Questions

What is the IUPAC name of 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate (CID 91731173) is 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate is CCCOC(=O)c1cccc(C(=O)Oc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
The InChIKey is BZYGAYUWICITRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O4/c1-2-6-22-16(20)11-4-3-5-12(7-11)17(21)23-15-9-13(18)8-14(19)10-15/h3-5,7-10H,2,6H2,1H3.
What are the key properties of 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate?
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate has a molecular weight of 320.29 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91731173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).