(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate

C28H21ClF2O2 — CID 58699106

IUPAC(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
SMILESC[C@@H](Cc1c(F)cc(-c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1F)c1ccccc1
InChIInChI=1S/C28H21ClF2O2/c1-18(19-5-3-2-4-6-19)15-25-26(30)16-22(17-27(25)31)20-7-9-21(10-8-20)28(32)33-24-13-11-23(29)12-14-24/h2-14,16-18H,15H2,1H3/t18-/m0/s1
InChIKeyACYJSUWOWYWQDP-SFHVURJKSA-N
MW462.92 g/mol
LogP7.85
Rot. Bonds6

About (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate

(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate (PubChem CID 58699106) has the molecular formula C28H21ClF2O2 and a molecular weight of 462.92 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
PubChem CID58699106
Molecular FormulaC28H21ClF2O2
Molecular Weight462.92 g/mol
Exact Mass462.12
IUPAC Name(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
SMILESC[C@@H](Cc1c(F)cc(-c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1F)c1ccccc1
InChIInChI=1S/C28H21ClF2O2/c1-18(19-5-3-2-4-6-19)15-25-26(30)16-22(17-27(25)31)20-7-9-21(10-8-20)28(32)33-24-13-11-23(29)12-14-24/h2-14,16-18H,15H2,1H3/t18-/m0/s1
InChIKeyACYJSUWOWYWQDP-SFHVURJKSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate with MolForge

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Related Compounds

[4-[(E)-pent-3-enyl]phenyl] 4-[3,5-difluoro-4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58699227
(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
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698598
(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
CID 58698542
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698864
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
phenyl 4-pentan-2-ylbenzoate
CID 57043329
(4-ethylphenyl) 4-chlorobenzoate
CID 695931

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate?
The IUPAC name of (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate (CID 58699106) is (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate is C[C@@H](Cc1c(F)cc(-c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1F)c1ccccc1.
What is the InChIKey of (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate?
The InChIKey is ACYJSUWOWYWQDP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H21ClF2O2/c1-18(19-5-3-2-4-6-19)15-25-26(30)16-22(17-27(25)31)20-7-9-21(10-8-20)28(32)33-24-13-11-23(29)12-14-24/h2-14,16-18H,15H2,1H3/t18-/m0/s1.
What are the key properties of (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate?
(4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate has a molecular weight of 462.92 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate is sourced from PubChem (CID 58699106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).