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

C31H16F3N3O3 — CID 170174552

IUPAC2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccc(C(F)(F)F)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C31H16F3N3O3/c32-31(33,34)20-12-10-17(11-13-20)29-36-28-30(40-29)35-25(37(28)21-8-2-1-3-9-21)16-24-26(38)22-14-18-6-4-5-7-19(18)15-23(22)27(24)39/h1-16H
InChIKeyLHUZVBYRGXOYRL-UHFFFAOYSA-N
MW535.48 g/mol
LogP7.32
Rot. Bonds3

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

2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170174552) has the molecular formula C31H16F3N3O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID170174552
Molecular FormulaC31H16F3N3O3
Molecular Weight535.48 g/mol
Exact Mass535.11
IUPAC Name2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2nc3oc(-c4ccc(C(F)(F)F)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C31H16F3N3O3/c32-31(33,34)20-12-10-17(11-13-20)29-36-28-30(40-29)35-25(37(28)21-8-2-1-3-9-21)16-24-26(38)22-14-18-6-4-5-7-19(18)15-23(22)27(24)39/h1-16H
InChIKeyLHUZVBYRGXOYRL-UHFFFAOYSA-N
XLogP7.32
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 57.32
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-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170174552) is 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccc(C(F)(F)F)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is LHUZVBYRGXOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F3N3O3/c32-31(33,34)20-12-10-17(11-13-20)29-36-28-30(40-29)35-25(37(28)21-8-2-1-3-9-21)16-24-26(38)22-14-18-6-4-5-7-19(18)15-23(22)27(24)39/h1-16H.
What are the key properties of 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 535.48 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170174552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).