3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde

C11H13ClO4 — CID 60887072

IUPAC3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OCC(C)O
InChIInChI=1S/C11H13ClO4/c1-7(14)6-16-11-9(12)3-8(5-13)4-10(11)15-2/h3-5,7,14H,6H2,1-2H3
InChIKeyAGIPKOXIMHNXOB-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.92
Rot. Bonds5

About 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde

3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde (PubChem CID 60887072) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
PubChem CID60887072
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OCC(C)O
InChIInChI=1S/C11H13ClO4/c1-7(14)6-16-11-9(12)3-8(5-13)4-10(11)15-2/h3-5,7,14H,6H2,1-2H3
InChIKeyAGIPKOXIMHNXOB-UHFFFAOYSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
1-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]propan-2-ol
CID 60883908
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
CID 106438560
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 62625897
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]propan-2-ol
CID 60879592
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde?
The IUPAC name of 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde (CID 60887072) is 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde is COc1cc(C=O)cc(Cl)c1OCC(C)O.
What is the InChIKey of 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde?
The InChIKey is AGIPKOXIMHNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-7(14)6-16-11-9(12)3-8(5-13)4-10(11)15-2/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde?
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde has a molecular weight of 244.67 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 60887072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).