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

C23H24N2O4 — CID 10271818

IUPAC(E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCCOc1ccccc1
InChIInChI=1S/C23H24N2O4/c26-23(27)11-10-20-9-8-19(17-25-13-12-24-18-25)16-22(20)29-15-5-4-14-28-21-6-2-1-3-7-21/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,26,27)/b11-10+
InChIKeyRVLUXUBUNBILRZ-ZHACJKMWSA-N
MW392.46 g/mol
LogP4.27
Rot. Bonds11

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

(E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid (PubChem CID 10271818) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid
PubChem CID10271818
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCCOc1ccccc1
InChIInChI=1S/C23H24N2O4/c26-23(27)11-10-20-9-8-19(17-25-13-12-24-18-25)16-22(20)29-15-5-4-14-28-21-6-2-1-3-7-21/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,26,27)/b11-10+
InChIKeyRVLUXUBUNBILRZ-ZHACJKMWSA-N
XLogP4.27
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid (CID 10271818) is (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCCOc1ccccc1.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid?
The InChIKey is RVLUXUBUNBILRZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-23(27)11-10-20-9-8-19(17-25-13-12-24-18-25)16-22(20)29-15-5-4-14-28-21-6-2-1-3-7-21/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,26,27)/b11-10+.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(imidazol-1-ylmethyl)-2-(4-phenoxybutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10271818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).