(E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid

C27H32O4 — CID 10202323

IUPAC(E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCCOC1=C(C=C(C=C1C(C)C)C(C)C)C2=CC=CC3=C2OC(=C3)/C(=C/C(=O)O)/C
InChIInChI=1S/C27H32O4/c1-7-11-30-27-22(17(4)5)13-20(16(2)3)14-23(27)21-10-8-9-19-15-24(31-26(19)21)18(6)12-25(28)29/h8-10,12-17H,7,11H2,1-6H3,(H,28,29)/b18-12+
InChIKeyDPZKZYSYZRNUER-LDADJPATSA-N
MW420.50 g/mol
LogP7.70
Rot. Bonds8

About (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid

(E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid (PubChem CID 10202323) has the molecular formula C27H32O4 and a molecular weight of 420.50 g/mol. Its IUPAC name is (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid
PubChem CID10202323
Molecular FormulaC27H32O4
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name(E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCCOC1=C(C=C(C=C1C(C)C)C(C)C)C2=CC=CC3=C2OC(=C3)/C(=C/C(=O)O)/C
InChIInChI=1S/C27H32O4/c1-7-11-30-27-22(17(4)5)13-20(16(2)3)14-23(27)21-10-8-9-19-15-24(31-26(19)21)18(6)12-25(28)29/h8-10,12-17H,7,11H2,1-6H3,(H,28,29)/b18-12+
InChIKeyDPZKZYSYZRNUER-LDADJPATSA-N
XLogP7.70
TPSA59.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity625

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzarone
CID 255968
Licocoumarone
CID 503731
Gancaonin I
CID 480777
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
CID 96670
Eupomatenoid 6
CID 6261723
Furaprofen
CID 37801
Bermoprofen
CID 54204
Furobufen
CID 38117
4-tert-Butyl-2-(5-tert-butyl-2-oxo-3H-benzofuran-3-yl)phenyl-3,5-di-tert-butyl-4-hydroxybenzoate
CID 72942006
8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylic acid
CID 417404
Dibenzofuran, 4-methyl-
CID 43489
2-(4-Hydroxy-phenyl)-7-methyl-benzofuran-5-ol
CID 10285954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid?
The IUPAC name of (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid (CID 10202323) is (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid?
The canonical SMILES for (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid is CCCOC1=C(C=C(C=C1C(C)C)C(C)C)C2=CC=CC3=C2OC(=C3)/C(=C/C(=O)O)/C.
What is the InChIKey of (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid?
The InChIKey is DPZKZYSYZRNUER-LDADJPATSA-N. The full InChI is InChI=1S/C27H32O4/c1-7-11-30-27-22(17(4)5)13-20(16(2)3)14-23(27)21-10-8-9-19-15-24(31-26(19)21)18(6)12-25(28)29/h8-10,12-17H,7,11H2,1-6H3,(H,28,29)/b18-12+.
What are the key properties of (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid?
(E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid has a molecular weight of 420.50 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid is sourced from PubChem (CID 10202323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).