(2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate

C27H16F5N3O3 — CID 101341236

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate
SMILES[N-]=[N+]=Nc1cc(OCc2ccccc2)ccc1-c1ccccc1CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H16F5N3O3/c28-22-23(29)25(31)27(26(32)24(22)30)38-21(36)12-16-8-4-5-9-18(16)19-11-10-17(13-20(19)34-35-33)37-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyBNZIQCUACKRWHM-UHFFFAOYSA-N
MW525.43 g/mol
LogP7.72
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate (PubChem CID 101341236) has the molecular formula C27H16F5N3O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate
PubChem CID101341236
Molecular FormulaC27H16F5N3O3
Molecular Weight525.43 g/mol
Exact Mass525.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate
SMILES[N-]=[N+]=Nc1cc(OCc2ccccc2)ccc1-c1ccccc1CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H16F5N3O3/c28-22-23(29)25(31)27(26(32)24(22)30)38-21(36)12-16-8-4-5-9-18(16)19-11-10-17(13-20(19)34-35-33)37-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyBNZIQCUACKRWHM-UHFFFAOYSA-N
XLogP7.72
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate (CID 101341236) is (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate is [N-]=[N+]=Nc1cc(OCc2ccccc2)ccc1-c1ccccc1CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate?
The InChIKey is BNZIQCUACKRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F5N3O3/c28-22-23(29)25(31)27(26(32)24(22)30)38-21(36)12-16-8-4-5-9-18(16)19-11-10-17(13-20(19)34-35-33)37-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate has a molecular weight of 525.43 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[2-(2-azido-4-phenylmethoxyphenyl)phenyl]acetate is sourced from PubChem (CID 101341236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).