(4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate

C22H9F4N5O6 — CID 10625660

IUPAC(4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(COC(=O)c2cc(N3C(=O)C=CC3=O)cc(N3C(=O)C=CC3=O)c2)c(F)c1F
InChIInChI=1S/C22H9F4N5O6/c23-17-12(18(24)20(26)21(19(17)25)28-29-27)8-37-22(36)9-5-10(30-13(32)1-2-14(30)33)7-11(6-9)31-15(34)3-4-16(31)35/h1-7H,8H2
InChIKeyLDRJVYROWBSEMY-UHFFFAOYSA-N
MW515.34 g/mol
LogP3.40
Rot. Bonds6

About (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate

(4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 10625660) has the molecular formula C22H9F4N5O6 and a molecular weight of 515.34 g/mol. Its IUPAC name is (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID10625660
Molecular FormulaC22H9F4N5O6
Molecular Weight515.34 g/mol
Exact Mass515.05
IUPAC Name(4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(COC(=O)c2cc(N3C(=O)C=CC3=O)cc(N3C(=O)C=CC3=O)c2)c(F)c1F
InChIInChI=1S/C22H9F4N5O6/c23-17-12(18(24)20(26)21(19(17)25)28-29-27)8-37-22(36)9-5-10(30-13(32)1-2-14(30)33)7-11(6-9)31-15(34)3-4-16(31)35/h1-7H,8H2
InChIKeyLDRJVYROWBSEMY-UHFFFAOYSA-N
XLogP3.40
TPSA149.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate (CID 10625660) is (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate is [N-]=[N+]=Nc1c(F)c(F)c(COC(=O)c2cc(N3C(=O)C=CC3=O)cc(N3C(=O)C=CC3=O)c2)c(F)c1F.
What is the InChIKey of (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is LDRJVYROWBSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9F4N5O6/c23-17-12(18(24)20(26)21(19(17)25)28-29-27)8-37-22(36)9-5-10(30-13(32)1-2-14(30)33)7-11(6-9)31-15(34)3-4-16(31)35/h1-7H,8H2.
What are the key properties of (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate?
(4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 515.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-2,3,5,6-tetrafluorophenyl)methyl 3,5-bis(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 10625660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).