3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde

C12H15ClO5 — CID 63930082

IUPAC3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
SMILESCOCC(O)COc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C12H15ClO5/c1-16-6-9(15)7-18-12-10(13)3-8(5-14)4-11(12)17-2/h3-5,9,15H,6-7H2,1-2H3
InChIKeyZJKUBBKOIHIBSA-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.55
Rot. Bonds7

About 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde

3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde (PubChem CID 63930082) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
PubChem CID63930082
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
SMILESCOCC(O)COc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C12H15ClO5/c1-16-6-9(15)7-18-12-10(13)3-8(5-14)4-11(12)17-2/h3-5,9,15H,6-7H2,1-2H3
InChIKeyZJKUBBKOIHIBSA-UHFFFAOYSA-N
XLogP1.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde?
The IUPAC name of 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde (CID 63930082) is 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde is COCC(O)COc1c(Cl)cc(C=O)cc1OC.
What is the InChIKey of 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde?
The InChIKey is ZJKUBBKOIHIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-16-6-9(15)7-18-12-10(13)3-8(5-14)4-11(12)17-2/h3-5,9,15H,6-7H2,1-2H3.
What are the key properties of 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde?
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde has a molecular weight of 274.70 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 63930082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).