(E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol

C18H24N2O2 — CID 88658749

IUPAC(E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol
SMILESCOCCCCC(O)/C=C/c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C18H24N2O2/c1-22-13-3-2-4-17(21)10-9-15-5-7-16(8-6-15)14-18-19-11-12-20-18/h5-12,17,21H,2-4,13-14H2,1H3,(H,19,20)/b10-9+
InChIKeyDSMOEBKIXOCVFO-MDZDMXLPSA-N
MW300.40 g/mol
LogP3.19
Rot. Bonds9

About (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol

(E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol (PubChem CID 88658749) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol
PubChem CID88658749
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol
SMILESCOCCCCC(O)/C=C/c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C18H24N2O2/c1-22-13-3-2-4-17(21)10-9-15-5-7-16(8-6-15)14-18-19-11-12-20-18/h5-12,17,21H,2-4,13-14H2,1H3,(H,19,20)/b10-9+
InChIKeyDSMOEBKIXOCVFO-MDZDMXLPSA-N
XLogP3.19
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol?
The IUPAC name of (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol (CID 88658749) is (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol.
What is the SMILES notation for (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol?
The canonical SMILES for (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol is COCCCCC(O)/C=C/c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol?
The InChIKey is DSMOEBKIXOCVFO-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-22-13-3-2-4-17(21)10-9-15-5-7-16(8-6-15)14-18-19-11-12-20-18/h5-12,17,21H,2-4,13-14H2,1H3,(H,19,20)/b10-9+.
What are the key properties of (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol?
(E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol has a molecular weight of 300.40 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1H-imidazol-2-ylmethyl)phenyl]-7-methoxyhept-1-en-3-ol is sourced from PubChem (CID 88658749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).