(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate

C21H13F5O3 — CID 87805473

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
SMILESO=C(Cc1ccccc1OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H13F5O3/c22-16-17(23)19(25)21(20(26)18(16)24)29-15(27)10-13-8-4-5-9-14(13)28-11-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyHADSNYOSWDVLSI-UHFFFAOYSA-N
MW408.32 g/mol
LogP5.11
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate (PubChem CID 87805473) has the molecular formula C21H13F5O3 and a molecular weight of 408.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
PubChem CID87805473
Molecular FormulaC21H13F5O3
Molecular Weight408.32 g/mol
Exact Mass408.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
SMILESO=C(Cc1ccccc1OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H13F5O3/c22-16-17(23)19(25)21(20(26)18(16)24)29-15(27)10-13-8-4-5-9-14(13)28-11-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyHADSNYOSWDVLSI-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(2-fluorophenyl)acetate
CID 154723270
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
(3-fluoro-2-phenylmethoxyphenyl) acetate
CID 10491566
2,2,2-trifluoro-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 130158368
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
(2,3,4,5,6-pentafluorophenyl) 6-oxo-7-phenylheptanoate
CID 138517790
2-(3-fluoro-2-methyl-4-phenylmethoxyphenyl)acetic acid
CID 166161146
2-[2-[(2,3-difluorophenyl)methoxy]phenyl]acetic acid
CID 80742274
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
2-(2,3-difluoro-6-phenylmethoxyphenyl)acetamide
CID 91259658
benzyl 2-[2-(3-bromopropoxy)phenyl]acetate
CID 22417251

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate (CID 87805473) is (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate is O=C(Cc1ccccc1OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate?
The InChIKey is HADSNYOSWDVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5O3/c22-16-17(23)19(25)21(20(26)18(16)24)29-15(27)10-13-8-4-5-9-14(13)28-11-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate has a molecular weight of 408.32 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 87805473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).