3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde

C14H18Cl2O5 — CID 106990833

IUPAC3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde
SMILESCOCC(C)OCC(O)COc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C14H18Cl2O5/c1-9(6-19-2)20-7-12(18)8-21-14-10(5-17)3-11(15)4-13(14)16/h3-5,9,12,18H,6-8H2,1-2H3
InChIKeyQQFJHQRTACLKPH-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.60
Rot. Bonds9

About 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde

3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde (PubChem CID 106990833) has the molecular formula C14H18Cl2O5 and a molecular weight of 337.20 g/mol. Its IUPAC name is 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde
PubChem CID106990833
Molecular FormulaC14H18Cl2O5
Molecular Weight337.20 g/mol
Exact Mass336.05
IUPAC Name3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde
SMILESCOCC(C)OCC(O)COc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C14H18Cl2O5/c1-9(6-19-2)20-7-12(18)8-21-14-10(5-17)3-11(15)4-13(14)16/h3-5,9,12,18H,6-8H2,1-2H3
InChIKeyQQFJHQRTACLKPH-UHFFFAOYSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
CID 106725141
3-(2,4-dichloro-6-formylphenoxy)-N-propan-2-ylpropanamide
CID 55098579
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355476
3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]-4-methoxybenzaldehyde
CID 106990816
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991081
1-[2-chloro-6-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988869
1-methoxy-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 107508429
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
3,5-dichloro-2-(2-phenylethoxy)benzaldehyde
CID 18353665

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde?
The IUPAC name of 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde (CID 106990833) is 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde is COCC(C)OCC(O)COc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde?
The InChIKey is QQFJHQRTACLKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O5/c1-9(6-19-2)20-7-12(18)8-21-14-10(5-17)3-11(15)4-13(14)16/h3-5,9,12,18H,6-8H2,1-2H3.
What are the key properties of 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde?
3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde has a molecular weight of 337.20 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde is sourced from PubChem (CID 106990833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).