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

C26H12N2O4 — CID 168736329

IUPAC2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILES[C-]#[N+]c1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc3o2)cc1
InChIInChI=1S/C26H12N2O4/c1-27-17-8-6-14(7-9-17)21-13-22-26(32-21)28-23(31-22)12-20-24(29)18-10-15-4-2-3-5-16(15)11-19(18)25(20)30/h2-13H
InChIKeyKFULIQNMXPQMKA-UHFFFAOYSA-N
MW416.39 g/mol
LogP6.25
Rot. Bonds2

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

2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736329) has the molecular formula C26H12N2O4 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168736329
Molecular FormulaC26H12N2O4
Molecular Weight416.39 g/mol
Exact Mass416.08
IUPAC Name2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILES[C-]#[N+]c1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc3o2)cc1
InChIInChI=1S/C26H12N2O4/c1-27-17-8-6-14(7-9-17)21-13-22-26(32-21)28-23(31-22)12-20-24(29)18-10-15-4-2-3-5-16(15)11-19(18)25(20)30/h2-13H
InChIKeyKFULIQNMXPQMKA-UHFFFAOYSA-N
XLogP6.25
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736329) is 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is [C-]#[N+]c1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc3o2)cc1.
What is the InChIKey of 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is KFULIQNMXPQMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N2O4/c1-27-17-8-6-14(7-9-17)21-13-22-26(32-21)28-23(31-22)12-20-24(29)18-10-15-4-2-3-5-16(15)11-19(18)25(20)30/h2-13H.
What are the key properties of 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 416.39 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-isocyanophenyl)furo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).