(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

IUPAC(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
SMILESCC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c2O1
InChIInChI=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+
InChIKeyGTPCBOLCBDRPLA-XDJHFCHBSA-N
MW571.63 g/mol
LogP7.64
Rot. Bonds9

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 CID70692430
Molecular FormulaC35H29N3O5
Molecular Weight571.63 g/mol
Exact Mass571.21
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
SMILESCC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c2O1
InChIInChI=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+
InChIKeyGTPCBOLCBDRPLA-XDJHFCHBSA-N
XLogP7.64
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).