[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate

C23H14F4O2 — CID 89134846

IUPAC[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate
SMILESCC#Cc1c(F)cc(-c2ccc(OC(=O)c3ccc(C)cc3F)cc2F)cc1F
InChIInChI=1S/C23H14F4O2/c1-3-4-17-20(25)10-14(11-21(17)26)16-8-6-15(12-22(16)27)29-23(28)18-7-5-13(2)9-19(18)24/h5-12H,1-2H3
InChIKeyMCBYRMHPGNOUDA-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.81
Rot. Bonds3

About [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate

[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate (PubChem CID 89134846) has the molecular formula C23H14F4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate
PubChem CID89134846
Molecular FormulaC23H14F4O2
Molecular Weight398.36 g/mol
Exact Mass398.09
IUPAC Name[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate
SMILESCC#Cc1c(F)cc(-c2ccc(OC(=O)c3ccc(C)cc3F)cc2F)cc1F
InChIInChI=1S/C23H14F4O2/c1-3-4-17-20(25)10-14(11-21(17)26)16-8-6-15(12-22(16)27)29-23(28)18-7-5-13(2)9-19(18)24/h5-12H,1-2H3
InChIKeyMCBYRMHPGNOUDA-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
2-[4-[[2,6-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]ethynyl thiohypoiodite
CID 145389469
[3-fluoro-4-(4-methylphenyl)phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 153297127
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate
CID 144993684
[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate
CID 144581650
[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
CID 20663281
[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate
CID 67677838
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
CID 118185236

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate?
The IUPAC name of [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate (CID 89134846) is [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate.
What is the SMILES notation for [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate?
The canonical SMILES for [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate is CC#Cc1c(F)cc(-c2ccc(OC(=O)c3ccc(C)cc3F)cc2F)cc1F.
What is the InChIKey of [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate?
The InChIKey is MCBYRMHPGNOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4O2/c1-3-4-17-20(25)10-14(11-21(17)26)16-8-6-15(12-22(16)27)29-23(28)18-7-5-13(2)9-19(18)24/h5-12H,1-2H3.
What are the key properties of [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate?
[4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate has a molecular weight of 398.36 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-difluoro-4-prop-1-ynylphenyl)-3-fluorophenyl] 2-fluoro-4-methylbenzoate is sourced from PubChem (CID 89134846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).