[2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C38H8F10N4O6 — CID 169313989

IUPAC[2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1nc2cc3cc4oc(-c5nc6cc7cc8oc(C(=O)c9c(F)c(F)c(F)c(F)c9F)nc8cc7cc6o5)nc4cc3cc2o1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C38H8F10N4O6/c39-23-21(24(40)28(44)31(47)27(23)43)33(53)35-49-13-1-9-7-19-15(3-11(9)5-17(13)55-35)51-37(57-19)38-52-16-4-12-6-18-14(2-10(12)8-20(16)58-38)50-36(56-18)34(54)22-25(41)29(45)32(48)30(46)26(22)42/h1-8H
InChIKeyMEPRTQRFLZXUMK-UHFFFAOYSA-N
MW806.48 g/mol
LogP10.08
Rot. Bonds5

About [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169313989) has the molecular formula C38H8F10N4O6 and a molecular weight of 806.48 g/mol. Its IUPAC name is [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169313989
Molecular FormulaC38H8F10N4O6
Molecular Weight806.48 g/mol
Exact Mass806.03
IUPAC Name[2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1nc2cc3cc4oc(-c5nc6cc7cc8oc(C(=O)c9c(F)c(F)c(F)c(F)c9F)nc8cc7cc6o5)nc4cc3cc2o1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C38H8F10N4O6/c39-23-21(24(40)28(44)31(47)27(23)43)33(53)35-49-13-1-9-7-19-15(3-11(9)5-17(13)55-35)51-37(57-19)38-52-16-4-12-6-18-14(2-10(12)8-20(16)58-38)50-36(56-18)34(54)22-25(41)29(45)32(48)30(46)26(22)42/h1-8H
InChIKeyMEPRTQRFLZXUMK-UHFFFAOYSA-N
XLogP10.08
TPSA138.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.48
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169313989) is [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1nc2cc3cc4oc(-c5nc6cc7cc8oc(C(=O)c9c(F)c(F)c(F)c(F)c9F)nc8cc7cc6o5)nc4cc3cc2o1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is MEPRTQRFLZXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H8F10N4O6/c39-23-21(24(40)28(44)31(47)27(23)43)33(53)35-49-13-1-9-7-19-15(3-11(9)5-17(13)55-35)51-37(57-19)38-52-16-4-12-6-18-14(2-10(12)8-20(16)58-38)50-36(56-18)34(54)22-25(41)29(45)32(48)30(46)26(22)42/h1-8H.
What are the key properties of [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 806.48 g/mol, XLogP of 10.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(2,3,4,5,6-pentafluorobenzoyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169313989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).