(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate

C28H21ClF2O2 — CID 21052980

IUPAC(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
SMILESCC(Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(Cl)c(F)c3)cc2)cc1)c1ccccc1
InChIInChI=1S/C28H21ClF2O2/c1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(30)27(29)26(31)17-24/h2-14,16-18H,15H2,1H3
InChIKeyNYDVTJUMOLEOJF-UHFFFAOYSA-N
MW462.92 g/mol
LogP7.85
Rot. Bonds6

About (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate

(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate (PubChem CID 21052980) has the molecular formula C28H21ClF2O2 and a molecular weight of 462.92 g/mol. Its IUPAC name is (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
PubChem CID21052980
Molecular FormulaC28H21ClF2O2
Molecular Weight462.92 g/mol
Exact Mass462.12
IUPAC Name(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
SMILESCC(Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(Cl)c(F)c3)cc2)cc1)c1ccccc1
InChIInChI=1S/C28H21ClF2O2/c1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(30)27(29)26(31)17-24/h2-14,16-18H,15H2,1H3
InChIKeyNYDVTJUMOLEOJF-UHFFFAOYSA-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-chlorophenyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 58699106
(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
(4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 157143259
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
(4-cyanophenyl) 4-[2-[2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]ethenyl]benzoate
CID 58698542
[4-[(E)-pent-3-enyl]phenyl] 4-[3,5-difluoro-4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58699227
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]benzene
CID 58699453
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzene
CID 58698493
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate?
The IUPAC name of (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate (CID 21052980) is (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate.
What is the SMILES notation for (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate?
The canonical SMILES for (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate is CC(Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(Cl)c(F)c3)cc2)cc1)c1ccccc1.
What is the InChIKey of (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate?
The InChIKey is NYDVTJUMOLEOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2O2/c1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(30)27(29)26(31)17-24/h2-14,16-18H,15H2,1H3.
What are the key properties of (4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate?
(4-chloro-3,5-difluorophenyl) 4-[4-(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-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate is sourced from PubChem (CID 21052980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).