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

C22H22N2O4 — CID 10199656

IUPAC(E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCOc1ccccc1
InChIInChI=1S/C22H22N2O4/c25-22(26)10-9-19-8-7-18(16-24-12-11-23-17-24)15-21(19)28-14-4-13-27-20-5-2-1-3-6-20/h1-3,5-12,15,17H,4,13-14,16H2,(H,25,26)/b10-9+
InChIKeyDIUXXSDTVUVPCU-MDZDMXLPSA-N
MW378.43 g/mol
LogP3.88
Rot. Bonds10

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

(E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid (PubChem CID 10199656) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid
PubChem CID10199656
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCOc1ccccc1
InChIInChI=1S/C22H22N2O4/c25-22(26)10-9-19-8-7-18(16-24-12-11-23-17-24)15-21(19)28-14-4-13-27-20-5-2-1-3-6-20/h1-3,5-12,15,17H,4,13-14,16H2,(H,25,26)/b10-9+
InChIKeyDIUXXSDTVUVPCU-MDZDMXLPSA-N
XLogP3.88
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.88
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-(3-phenoxypropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid (CID 10199656) is (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCOc1ccccc1.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid?
The InChIKey is DIUXXSDTVUVPCU-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-22(26)10-9-19-8-7-18(16-24-12-11-23-17-24)15-21(19)28-14-4-13-27-20-5-2-1-3-6-20/h1-3,5-12,15,17H,4,13-14,16H2,(H,25,26)/b10-9+.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.88, 10 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-(3-phenoxypropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).