5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione

C22H10Cl2N4O3 — CID 168735507

IUPAC5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione
SMILES[C-]#[N+]c1ccc(-c2nc3oc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)nc3n2C)cc1
InChIInChI=1S/C22H10Cl2N4O3/c1-25-11-5-3-10(4-6-11)20-27-22-21(28(20)2)26-17(31-22)9-14-18(29)12-7-15(23)16(24)8-13(12)19(14)30/h3-9H,2H3
InChIKeyHPHQVWZUKAOZPD-UHFFFAOYSA-N
MW449.25 g/mol
LogP5.55
Rot. Bonds2

About 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione

5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione (PubChem CID 168735507) has the molecular formula C22H10Cl2N4O3 and a molecular weight of 449.25 g/mol. Its IUPAC name is 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione
PubChem CID168735507
Molecular FormulaC22H10Cl2N4O3
Molecular Weight449.25 g/mol
Exact Mass448.01
IUPAC Name5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione
SMILES[C-]#[N+]c1ccc(-c2nc3oc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)nc3n2C)cc1
InChIInChI=1S/C22H10Cl2N4O3/c1-25-11-5-3-10(4-6-11)20-27-22-21(28(20)2)26-17(31-22)9-14-18(29)12-7-15(23)16(24)8-13(12)19(14)30/h3-9H,2H3
InChIKeyHPHQVWZUKAOZPD-UHFFFAOYSA-N
XLogP5.55
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 55.55
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': 'Carbo_cation/anion', '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 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione (CID 168735507) is 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione is [C-]#[N+]c1ccc(-c2nc3oc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)nc3n2C)cc1.
What is the InChIKey of 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione?
The InChIKey is HPHQVWZUKAOZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2N4O3/c1-25-11-5-3-10(4-6-11)20-27-22-21(28(20)2)26-17(31-22)9-14-18(29)12-7-15(23)16(24)8-13(12)19(14)30/h3-9H,2H3.
What are the key properties of 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione?
5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione has a molecular weight of 449.25 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 168735507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).