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

C32H21N3O3 — CID 168735578

IUPAC2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cccc(C)c1-n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2oc(-c3ccccc3)nc21
InChIInChI=1S/C32H21N3O3/c1-18-9-8-10-19(2)27(18)35-26(33-32-30(35)34-31(38-32)20-11-4-3-5-12-20)17-25-28(36)23-15-21-13-6-7-14-22(21)16-24(23)29(25)37/h3-17H,1-2H3
InChIKeyGBXMEPZIPICLFO-UHFFFAOYSA-N
MW495.54 g/mol
LogP6.91
Rot. Bonds3

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

2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735578) has the molecular formula C32H21N3O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735578
Molecular FormulaC32H21N3O3
Molecular Weight495.54 g/mol
Exact Mass495.16
IUPAC Name2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cccc(C)c1-n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2oc(-c3ccccc3)nc21
InChIInChI=1S/C32H21N3O3/c1-18-9-8-10-19(2)27(18)35-26(33-32-30(35)34-31(38-32)20-11-4-3-5-12-20)17-25-28(36)23-15-21-13-6-7-14-22(21)16-24(23)29(25)37/h3-17H,1-2H3
InChIKeyGBXMEPZIPICLFO-UHFFFAOYSA-N
XLogP6.91
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 56.91
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-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735578) is 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cccc(C)c1-n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2oc(-c3ccccc3)nc21.
What is the InChIKey of 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GBXMEPZIPICLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3O3/c1-18-9-8-10-19(2)27(18)35-26(33-32-30(35)34-31(38-32)20-11-4-3-5-12-20)17-25-28(36)23-15-21-13-6-7-14-22(21)16-24(23)29(25)37/h3-17H,1-2H3.
What are the key properties of 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 495.54 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylphenyl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).