(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate

C28H19F5O2 — CID 58698598

IUPAC(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
SMILESC[C@H](Cc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C28H19F5O2/c1-16(18-5-3-2-4-6-18)11-17-7-9-19(10-8-17)20-12-22(29)26(23(30)13-20)28(34)35-21-14-24(31)27(33)25(32)15-21/h2-10,12-16H,11H2,1H3/t16-/m1/s1
InChIKeyYVBRHPTUFXQCHB-MRXNPFEDSA-N
MW482.45 g/mol
LogP7.61
Rot. Bonds6

About (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate (PubChem CID 58698598) has the molecular formula C28H19F5O2 and a molecular weight of 482.45 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
PubChem CID58698598
Molecular FormulaC28H19F5O2
Molecular Weight482.45 g/mol
Exact Mass482.13
IUPAC Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
SMILESC[C@H](Cc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1)c1ccccc1
InChIInChI=1S/C28H19F5O2/c1-16(18-5-3-2-4-6-18)11-17-7-9-19(10-8-17)20-12-22(29)26(23(30)13-20)28(34)35-21-14-24(31)27(33)25(32)15-21/h2-10,12-16H,11H2,1H3/t16-/m1/s1
InChIKeyYVBRHPTUFXQCHB-MRXNPFEDSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698864
(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052980
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052896
2-ethoxy-1,3-difluoro-5-[4-[2-[4-(2-phenylpropyl)phenyl]ethyl]phenyl]benzene
CID 21052743
(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 58699106
2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
CID 170842069
2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)phenyl]benzene
CID 21053127
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 58471578
[4-[(E)-pent-3-enyl]phenyl] 4-[3,5-difluoro-4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58699227
bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
CID 166745079
(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
CID 58698542

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate (CID 58698598) is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate is C[C@H](Cc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1)c1ccccc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate?
The InChIKey is YVBRHPTUFXQCHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H19F5O2/c1-16(18-5-3-2-4-6-18)11-17-7-9-19(10-8-17)20-12-22(29)26(23(30)13-20)28(34)35-21-14-24(31)27(33)25(32)15-21/h2-10,12-16H,11H2,1H3/t16-/m1/s1.
What are the key properties of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate?
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate has a molecular weight of 482.45 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate is sourced from PubChem (CID 58698598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).