[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate

C25H18F6O3 — CID 123692276

IUPAC[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(OC=CC(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H18F6O3/c1-2-3-14-4-6-17(19(26)10-14)15-5-7-18(20(27)11-15)25(32)34-16-12-21(28)24(22(29)13-16)33-9-8-23(30)31/h4-13,23H,2-3H2,1H3
InChIKeyNURHBDWCXAIGNK-UHFFFAOYSA-N
MW480.40 g/mol
LogP7.24
Rot. Bonds8

About [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate

[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate (PubChem CID 123692276) has the molecular formula C25H18F6O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate.

Molecular Properties

Compound Name[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate
PubChem CID123692276
Molecular FormulaC25H18F6O3
Molecular Weight480.40 g/mol
Exact Mass480.12
IUPAC Name[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(OC=CC(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C25H18F6O3/c1-2-3-14-4-6-17(19(26)10-14)15-5-7-18(20(27)11-15)25(32)34-16-12-21(28)24(22(29)13-16)33-9-8-23(30)31/h4-13,23H,2-3H2,1H3
InChIKeyNURHBDWCXAIGNK-UHFFFAOYSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 57.24
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

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
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
CID 123772310
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene
CID 123963694
1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 123660207
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethyl]benzene
CID 123803094
2-[4-[2-[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl]ethyl]phenyl]-5-propylpyridine
CID 123829749
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
2-[4-[4-[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl]phenyl]phenyl]-5-propylpyridine
CID 123713603
2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 123990446
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-(4-propylphenyl)ethenyl]benzene
CID 123570903
[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate
CID 67677838

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate?
The IUPAC name of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate (CID 123692276) is [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate.
What is the SMILES notation for [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate?
The canonical SMILES for [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(OC=CC(F)F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate?
The InChIKey is NURHBDWCXAIGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6O3/c1-2-3-14-4-6-17(19(26)10-14)15-5-7-18(20(27)11-15)25(32)34-16-12-21(28)24(22(29)13-16)33-9-8-23(30)31/h4-13,23H,2-3H2,1H3.
What are the key properties of [4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate?
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate has a molecular weight of 480.40 g/mol, XLogP of 7.24, 8 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] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate is sourced from PubChem (CID 123692276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).