(E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

C23H20N2O4 — CID 10200281

IUPAC(E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1cc2ccccc2o1
InChIInChI=1S/C23H20N2O4/c26-23(27)8-7-18-6-5-17(15-25-11-10-24-16-25)13-22(18)28-12-9-20-14-19-3-1-2-4-21(19)29-20/h1-8,10-11,13-14,16H,9,12,15H2,(H,26,27)/b8-7+
InChIKeyWWCNZHFOUQGWKB-BQYQJAHWSA-N
MW388.42 g/mol
LogP4.40
Rot. Bonds8

About (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 10200281) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID10200281
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1cc2ccccc2o1
InChIInChI=1S/C23H20N2O4/c26-23(27)8-7-18-6-5-17(15-25-11-10-24-16-25)13-22(18)28-12-9-20-14-19-3-1-2-4-21(19)29-20/h1-8,10-11,13-14,16H,9,12,15H2,(H,26,27)/b8-7+
InChIKeyWWCNZHFOUQGWKB-BQYQJAHWSA-N
XLogP4.40
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 10200281) is (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1cc2ccccc2o1.
What is the InChIKey of (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is WWCNZHFOUQGWKB-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-23(27)8-7-18-6-5-17(15-25-11-10-24-16-25)13-22(18)28-12-9-20-14-19-3-1-2-4-21(19)29-20/h1-8,10-11,13-14,16H,9,12,15H2,(H,26,27)/b8-7+.
What are the key properties of (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 388.42 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(1-benzofuran-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10200281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).