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

C36H21N3O3 — CID 168735699

IUPAC2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccc(-c5ccccc5)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C36H21N3O3/c40-32-28-19-25-11-7-8-12-26(25)20-29(28)33(41)30(32)21-31-37-36-34(39(31)27-13-5-2-6-14-27)38-35(42-36)24-17-15-23(16-18-24)22-9-3-1-4-10-22/h1-21H
InChIKeyUJFXSCUYRQBXTK-UHFFFAOYSA-N
MW543.58 g/mol
LogP7.96
Rot. Bonds4

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

2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735699) has the molecular formula C36H21N3O3 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735699
Molecular FormulaC36H21N3O3
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC Name2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccc(-c5ccccc5)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C36H21N3O3/c40-32-28-19-25-11-7-8-12-26(25)20-29(28)33(41)30(32)21-31-37-36-34(39(31)27-13-5-2-6-14-27)38-35(42-36)24-17-15-23(16-18-24)22-9-3-1-4-10-22/h1-21H
InChIKeyUJFXSCUYRQBXTK-UHFFFAOYSA-N
XLogP7.96
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 57.96
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-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735699) is 2-[[4-phenyl-2-(4-phenylphenyl)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-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccc(-c5ccccc5)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is UJFXSCUYRQBXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O3/c40-32-28-19-25-11-7-8-12-26(25)20-29(28)33(41)30(32)21-31-37-36-34(39(31)27-13-5-2-6-14-27)38-35(42-36)24-17-15-23(16-18-24)22-9-3-1-4-10-22/h1-21H.
What are the key properties of 2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-phenyl-2-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 543.58 g/mol, XLogP of 7.96, 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-(4-phenylphenyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).