2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C30H12F5N3O3 — CID 168735444

IUPAC2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C30H12F5N3O3/c31-21-20(22(32)24(34)25(35)23(21)33)29-37-28-30(41-29)36-19(38(28)15-8-2-1-3-9-15)12-18-26(39)16-10-13-6-4-5-7-14(13)11-17(16)27(18)40/h1-12H
InChIKeyFINXXWBYKCMOMT-UHFFFAOYSA-N
MW557.43 g/mol
LogP6.99
Rot. Bonds3

About 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735444) has the molecular formula C30H12F5N3O3 and a molecular weight of 557.43 g/mol. Its IUPAC name is 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735444
Molecular FormulaC30H12F5N3O3
Molecular Weight557.43 g/mol
Exact Mass557.08
IUPAC Name2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C30H12F5N3O3/c31-21-20(22(32)24(34)25(35)23(21)33)29-37-28-30(41-29)36-19(38(28)15-8-2-1-3-9-15)12-18-26(39)16-10-13-6-4-5-7-14(13)11-17(16)27(18)40/h1-12H
InChIKeyFINXXWBYKCMOMT-UHFFFAOYSA-N
XLogP6.99
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735444) is 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is FINXXWBYKCMOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F5N3O3/c31-21-20(22(32)24(34)25(35)23(21)33)29-37-28-30(41-29)36-19(38(28)15-8-2-1-3-9-15)12-18-26(39)16-10-13-6-4-5-7-14(13)11-17(16)27(18)40/h1-12H.
What are the key properties of 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 557.43 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).