[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate

C19H16F4O3 — CID 123772310

IUPAC[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2cc(F)c(OC=CC(F)F)c(F)c2)cc1
InChIInChI=1S/C19H16F4O3/c1-2-3-12-4-6-13(7-5-12)19(24)26-14-10-15(20)18(16(21)11-14)25-9-8-17(22)23/h4-11,17H,2-3H2,1H3
InChIKeyMNPJCXZTWYRQOU-UHFFFAOYSA-N
MW368.33 g/mol
LogP5.29
Rot. Bonds7

About [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate

[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate (PubChem CID 123772310) has the molecular formula C19H16F4O3 and a molecular weight of 368.33 g/mol. Its IUPAC name is [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
PubChem CID123772310
Molecular FormulaC19H16F4O3
Molecular Weight368.33 g/mol
Exact Mass368.10
IUPAC Name[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2cc(F)c(OC=CC(F)F)c(F)c2)cc1
InChIInChI=1S/C19H16F4O3/c1-2-3-12-4-6-13(7-5-12)19(24)26-14-10-15(20)18(16(21)11-14)25-9-8-17(22)23/h4-11,17H,2-3H2,1H3
InChIKeyMNPJCXZTWYRQOU-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate
CID 123692276
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-(4-propylphenyl)ethenyl]benzene
CID 123570903
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethyl]benzene
CID 123803094
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
2-[4-[2-[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl]ethyl]phenyl]-5-propylpyridine
CID 123829749
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene
CID 123728436
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-propylphenyl) 4-bromobenzoate
CID 19184745

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate?
The IUPAC name of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate (CID 123772310) is [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate.
What is the SMILES notation for [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate?
The canonical SMILES for [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2cc(F)c(OC=CC(F)F)c(F)c2)cc1.
What is the InChIKey of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate?
The InChIKey is MNPJCXZTWYRQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4O3/c1-2-3-12-4-6-13(7-5-12)19(24)26-14-10-15(20)18(16(21)11-14)25-9-8-17(22)23/h4-11,17H,2-3H2,1H3.
What are the key properties of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate?
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate has a molecular weight of 368.33 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate is sourced from PubChem (CID 123772310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).