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

C24H13N3O3 — CID 168736087

IUPAC2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccccc4)nc3[nH]2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H13N3O3/c28-20-16-10-14-8-4-5-9-15(14)11-17(16)21(29)18(20)12-19-25-22-24(26-19)30-23(27-22)13-6-2-1-3-7-13/h1-12H,(H,25,26)
InChIKeyPUQVQSMEYSFAMH-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.83
Rot. Bonds2

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

2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736087) has the molecular formula C24H13N3O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168736087
Molecular FormulaC24H13N3O3
Molecular Weight391.39 g/mol
Exact Mass391.10
IUPAC Name2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccccc4)nc3[nH]2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C24H13N3O3/c28-20-16-10-14-8-4-5-9-15(14)11-17(16)21(29)18(20)12-19-25-22-24(26-19)30-23(27-22)13-6-2-1-3-7-13/h1-12H,(H,25,26)
InChIKeyPUQVQSMEYSFAMH-UHFFFAOYSA-N
XLogP4.83
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736087) is 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccccc4)nc3[nH]2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is PUQVQSMEYSFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O3/c28-20-16-10-14-8-4-5-9-15(14)11-17(16)21(29)18(20)12-19-25-22-24(26-19)30-23(27-22)13-6-2-1-3-7-13/h1-12H,(H,25,26).
What are the key properties of 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 391.39 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-4H-imidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).