[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate

C21H21ClF2O4 — CID 25242184

IUPAC[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate
SMILESO=C(O[C@@H](/C=C/COCc1ccccc1)COCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C21H21ClF2O4/c22-21(23,24)20(25)28-19(16-27-15-18-10-5-2-6-11-18)12-7-13-26-14-17-8-3-1-4-9-17/h1-12,19H,13-16H2/b12-7+/t19-/m0/s1
InChIKeyDCGRKNIYHXEVIL-UBIUBJKMSA-N
MW410.84 g/mol
LogP4.72
Rot. Bonds11

About [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate

[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate (PubChem CID 25242184) has the molecular formula C21H21ClF2O4 and a molecular weight of 410.84 g/mol. Its IUPAC name is [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate
PubChem CID25242184
Molecular FormulaC21H21ClF2O4
Molecular Weight410.84 g/mol
Exact Mass410.11
IUPAC Name[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate
SMILESO=C(O[C@@H](/C=C/COCc1ccccc1)COCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C21H21ClF2O4/c22-21(23,24)20(25)28-19(16-27-15-18-10-5-2-6-11-18)12-7-13-26-14-17-8-3-1-4-9-17/h1-12,19H,13-16H2/b12-7+/t19-/m0/s1
InChIKeyDCGRKNIYHXEVIL-UBIUBJKMSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dibenzyl oxalate
CID 82058
(+-)-trans-1,3-Diphenylallyl acetate
CID 6329567
1,2-Diphenylethyl acetate
CID 3757019
1,2-Diphenylethylene diacetate
CID 229105
Ethyl 2-chloro-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 10108632
(2-Fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
CID 12746870
[(Z)-4-phenylmethoxybut-2-enyl] 2-chloro-2,2-difluoroacetate
CID 135041194
[(Z)-6,6,6-trifluoro-1,4-diphenylhex-3-enyl] 2,2,2-trifluoroacetate
CID 177930198
1-(4-Fluorophenyl)ethane-1,2-diyl diacetate
CID 15486591
Benzyl Benzyloxyacetate
CID 290300
Benzyl alcohol, chlorodifluoroacetate
CID 10376192
(2R,3R)-(-)-2-Benzyloxy-1,3,4-butanetriol, tris(trifluoroacetate)
CID 91699510

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate?
The IUPAC name of [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate (CID 25242184) is [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate?
The canonical SMILES for [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate is O=C(O[C@@H](/C=C/COCc1ccccc1)COCc1ccccc1)C(F)(F)Cl.
What is the InChIKey of [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate?
The InChIKey is DCGRKNIYHXEVIL-UBIUBJKMSA-N. The full InChI is InChI=1S/C21H21ClF2O4/c22-21(23,24)20(25)28-19(16-27-15-18-10-5-2-6-11-18)12-7-13-26-14-17-8-3-1-4-9-17/h1-12,19H,13-16H2/b12-7+/t19-/m0/s1.
What are the key properties of [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate?
[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate has a molecular weight of 410.84 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 25242184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).