4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde

C13H13ClN2O3 — CID 43217182

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ncc(Cl)n1C
InChIInChI=1S/C13H13ClN2O3/c1-16-12(14)6-15-13(16)8-19-10-4-3-9(7-17)5-11(10)18-2/h3-7H,8H2,1-2H3
InChIKeyDTVAUKZDMVYCMT-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.47
Rot. Bonds5

About 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde

4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde (PubChem CID 43217182) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde
PubChem CID43217182
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1ncc(Cl)n1C
InChIInChI=1S/C13H13ClN2O3/c1-16-12(14)6-15-13(16)8-19-10-4-3-9(7-17)5-11(10)18-2/h3-7H,8H2,1-2H3
InChIKeyDTVAUKZDMVYCMT-UHFFFAOYSA-N
XLogP2.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxyphenyl]methanamine
CID 60878684
2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-4-methoxybenzaldehyde
CID 60753223
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methoxybenzaldehyde
CID 115582254
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
3-methoxy-4-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 71670258
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
3-methoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzaldehyde
CID 28782536
3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde
CID 102604048

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde (CID 43217182) is 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCc1ncc(Cl)n1C.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde?
The InChIKey is DTVAUKZDMVYCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-16-12(14)6-15-13(16)8-19-10-4-3-9(7-17)5-11(10)18-2/h3-7H,8H2,1-2H3.
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde?
4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde has a molecular weight of 280.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 43217182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).