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

C30H23N3O3 — CID 168735798

IUPAC2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(C4CCCCC4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C30H23N3O3/c34-26-22-15-19-11-7-8-12-20(19)16-23(22)27(35)24(26)17-25-31-30-28(33(25)21-13-5-2-6-14-21)32-29(36-30)18-9-3-1-4-10-18/h2,5-8,11-18H,1,3-4,9-10H2
InChIKeyFDDGXINVSKXYKA-UHFFFAOYSA-N
MW473.53 g/mol
LogP6.68
Rot. Bonds3

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

2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735798) has the molecular formula C30H23N3O3 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735798
Molecular FormulaC30H23N3O3
Molecular Weight473.53 g/mol
Exact Mass473.17
IUPAC Name2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(C4CCCCC4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C30H23N3O3/c34-26-22-15-19-11-7-8-12-20(19)16-23(22)27(35)24(26)17-25-31-30-28(33(25)21-13-5-2-6-14-21)32-29(36-30)18-9-3-1-4-10-18/h2,5-8,11-18H,1,3-4,9-10H2
InChIKeyFDDGXINVSKXYKA-UHFFFAOYSA-N
XLogP6.68
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 56.68
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-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735798) is 2-[(2-cyclohexyl-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-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(C4CCCCC4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is FDDGXINVSKXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O3/c34-26-22-15-19-11-7-8-12-20(19)16-23(22)27(35)24(26)17-25-31-30-28(33(25)21-13-5-2-6-14-21)32-29(36-30)18-9-3-1-4-10-18/h2,5-8,11-18H,1,3-4,9-10H2.
What are the key properties of 2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 473.53 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyl-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).