4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate

C38H20F8N6O7 — CID 160587439

IUPAC4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESOc1ccc(-c2ccc(O)cc2)cc1.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)c(F)c1F
InChIInChI=1S/C19H9F4N3O3.C12H10O2.C7HF4N3O2/c20-14-13(15(21)17(23)18(16(14)22)25-26-24)19(28)29-12-7-3-10(4-8-12)9-1-5-11(27)6-2-9;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h1-8,27H;1-8,13-14H;(H,15,16)
InChIKeyRCORIWFLVDAUTJ-UHFFFAOYSA-N
MW824.60 g/mol
LogP11.42
Rot. Bonds7

About 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate

4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 160587439) has the molecular formula C38H20F8N6O7 and a molecular weight of 824.60 g/mol. Its IUPAC name is 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID160587439
Molecular FormulaC38H20F8N6O7
Molecular Weight824.60 g/mol
Exact Mass824.13
IUPAC Name4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESOc1ccc(-c2ccc(O)cc2)cc1.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)c(F)c1F
InChIInChI=1S/C19H9F4N3O3.C12H10O2.C7HF4N3O2/c20-14-13(15(21)17(23)18(16(14)22)25-26-24)19(28)29-12-7-3-10(4-8-12)9-1-5-11(27)6-2-9;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h1-8,27H;1-8,13-14H;(H,15,16)
InChIKeyRCORIWFLVDAUTJ-UHFFFAOYSA-N
XLogP11.42
TPSA221.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.60
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Analyze 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate with MolForge

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Related Compounds

4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 121370141
4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
CID 14642576
2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 21151166
[4-(4-hydroxyphenyl)phenyl] phenyl carbonate
CID 146436469
4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
CID 69304710
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
CID 87179064
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 90362502
methyl 4-azido-2,3,5-trifluoro-6-nitrobenzoate
CID 14642573

Frequently Asked Questions

What is the IUPAC name of 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate (CID 160587439) is 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate is Oc1ccc(-c2ccc(O)cc2)cc1.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)c(F)c1F.
What is the InChIKey of 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is RCORIWFLVDAUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F4N3O3.C12H10O2.C7HF4N3O2/c20-14-13(15(21)17(23)18(16(14)22)25-26-24)19(28)29-12-7-3-10(4-8-12)9-1-5-11(27)6-2-9;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h1-8,27H;1-8,13-14H;(H,15,16).
What are the key properties of 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 824.60 g/mol, XLogP of 11.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 160587439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).