2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C32H19N3O3 — CID 168735398

IUPAC2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(/C=C/c4ccccc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C32H19N3O3/c36-29-24-17-21-11-7-8-12-22(21)18-25(24)30(37)26(29)19-27-33-32-31(35(27)23-13-5-2-6-14-23)34-28(38-32)16-15-20-9-3-1-4-10-20/h1-19H/b16-15+
InChIKeyRALMUFMXPPJIPY-FOCLMDBBSA-N
MW493.52 g/mol
LogP6.80
Rot. Bonds4

About 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735398) has the molecular formula C32H19N3O3 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735398
Molecular FormulaC32H19N3O3
Molecular Weight493.52 g/mol
Exact Mass493.14
IUPAC Name2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(/C=C/c4ccccc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C32H19N3O3/c36-29-24-17-21-11-7-8-12-22(21)18-25(24)30(37)26(29)19-27-33-32-31(35(27)23-13-5-2-6-14-23)34-28(38-32)16-15-20-9-3-1-4-10-20/h1-19H/b16-15+
InChIKeyRALMUFMXPPJIPY-FOCLMDBBSA-N
XLogP6.80
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 56.80
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735398) is 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(/C=C/c4ccccc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is RALMUFMXPPJIPY-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H19N3O3/c36-29-24-17-21-11-7-8-12-22(21)18-25(24)30(37)26(29)19-27-33-32-31(35(27)23-13-5-2-6-14-23)34-28(38-32)16-15-20-9-3-1-4-10-20/h1-19H/b16-15+.
What are the key properties of 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 493.52 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-2-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).