2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde

C16H18N2O2 — CID 87137018

IUPAC2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCc2cnc[nH]2)cc1C1CC1
InChIInChI=1S/C16H18N2O2/c19-10-13-5-6-15(8-16(13)12-3-4-12)20-7-1-2-14-9-17-11-18-14/h5-6,8-12H,1-4,7H2,(H,17,18)
InChIKeyMTFZSIGNMVEAAM-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.11
Rot. Bonds7

About 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde

2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde (PubChem CID 87137018) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde
PubChem CID87137018
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde
SMILESO=Cc1ccc(OCCCc2cnc[nH]2)cc1C1CC1
InChIInChI=1S/C16H18N2O2/c19-10-13-5-6-15(8-16(13)12-3-4-12)20-7-1-2-14-9-17-11-18-14/h5-6,8-12H,1-4,7H2,(H,17,18)
InChIKeyMTFZSIGNMVEAAM-UHFFFAOYSA-N
XLogP3.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde?
The IUPAC name of 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde (CID 87137018) is 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde.
What is the SMILES notation for 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde?
The canonical SMILES for 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde is O=Cc1ccc(OCCCc2cnc[nH]2)cc1C1CC1.
What is the InChIKey of 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde?
The InChIKey is MTFZSIGNMVEAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-10-13-5-6-15(8-16(13)12-3-4-12)20-7-1-2-14-9-17-11-18-14/h5-6,8-12H,1-4,7H2,(H,17,18).
What are the key properties of 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde?
2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde has a molecular weight of 270.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde is sourced from PubChem (CID 87137018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).