(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate

C27H22F4O4 — CID 102446375

IUPAC(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate
SMILESCC[C@H](C)COc1c(F)c(F)c(C#Cc2ccc(C(=O)Oc3ccc(OC)cc3)cc2)c(F)c1F
InChIInChI=1S/C27H22F4O4/c1-4-16(2)15-34-26-24(30)22(28)21(23(29)25(26)31)14-7-17-5-8-18(9-6-17)27(32)35-20-12-10-19(33-3)11-13-20/h5-6,8-13,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyQHTWASCHHITKLE-INIZCTEOSA-N
MW486.46 g/mol
LogP6.30
Rot. Bonds7

About (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate

(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate (PubChem CID 102446375) has the molecular formula C27H22F4O4 and a molecular weight of 486.46 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate
PubChem CID102446375
Molecular FormulaC27H22F4O4
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate
SMILESCC[C@H](C)COc1c(F)c(F)c(C#Cc2ccc(C(=O)Oc3ccc(OC)cc3)cc2)c(F)c1F
InChIInChI=1S/C27H22F4O4/c1-4-16(2)15-34-26-24(30)22(28)21(23(29)25(26)31)14-7-17-5-8-18(9-6-17)27(32)35-20-12-10-19(33-3)11-13-20/h5-6,8-13,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyQHTWASCHHITKLE-INIZCTEOSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
CID 54378980
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
CID 20645802
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate
CID 101051795
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate
CID 102210952
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate?
The IUPAC name of (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate (CID 102446375) is (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate is CC[C@H](C)COc1c(F)c(F)c(C#Cc2ccc(C(=O)Oc3ccc(OC)cc3)cc2)c(F)c1F.
What is the InChIKey of (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate?
The InChIKey is QHTWASCHHITKLE-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22F4O4/c1-4-16(2)15-34-26-24(30)22(28)21(23(29)25(26)31)14-7-17-5-8-18(9-6-17)27(32)35-20-12-10-19(33-3)11-13-20/h5-6,8-13,16H,4,15H2,1-3H3/t16-/m0/s1.
What are the key properties of (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate?
(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate has a molecular weight of 486.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate is sourced from PubChem (CID 102446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).