3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde

C14H14Cl2N2O2 — CID 66153254

IUPAC3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde
SMILESCC(C)n1cncc1COc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C14H14Cl2N2O2/c1-9(2)18-8-17-5-12(18)7-20-14-10(6-19)3-11(15)4-13(14)16/h3-6,8-9H,7H2,1-2H3
InChIKeyTUGGJSSQNZWFMS-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.16
Rot. Bonds5

About 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde

3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde (PubChem CID 66153254) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde
PubChem CID66153254
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde
SMILESCC(C)n1cncc1COc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C14H14Cl2N2O2/c1-9(2)18-8-17-5-12(18)7-20-14-10(6-19)3-11(15)4-13(14)16/h3-6,8-9H,7H2,1-2H3
InChIKeyTUGGJSSQNZWFMS-UHFFFAOYSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde (CID 66153254) is 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde is CC(C)n1cncc1COc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde?
The InChIKey is TUGGJSSQNZWFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-9(2)18-8-17-5-12(18)7-20-14-10(6-19)3-11(15)4-13(14)16/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde?
3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde has a molecular weight of 313.18 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 66153254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).