(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C35H29N3O5 — CID 70692430

About (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 70692430) has the molecular formula C35H29N3O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 70692430
• Molecular Formula: C35H29N3O5
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.21
• IUPAC Name: (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
• SMILES: CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c2O1
• InChI: InChI=1S/C35H29N3O5/c1-35(2)21-30-32(42-23-24-9-5-3-6-10-24)20-18-29(34(30)43-35)31(39)19-15-26-22-37(27-11-7-4-8-12-27)36-33(26)25-13-16-28(17-14-25)38(40)41/h3-20,22H,21,23H2,1-2H3/b19-15+
• InChIKey: GTPCBOLCBDRPLA-XDJHFCHBSA-N
• XLogP: 7.64
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 70692430) is (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c2O1.

What is the InChIKey of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The InChIKey is GTPCBOLCBDRPLA-XDJHFCHBSA-N. The full InChI is InChI=1S/C35H29N3O5/c1-35(2)21-30-32(42-23-24-9-5-3-6-10-24)20-18-29(34(30)43-35)31(39)19-15-26-22-37(27-11-7-4-8-12-27)36-33(26)25-13-16-28(17-14-25)38(40)41/h3-20,22H,21,23H2,1-2H3/b19-15+.

What are the key properties of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 571.63 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 70692430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).