3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal

C10H11ClO3 — CID 117305892

IUPAC3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
SMILESCOc1cc(Cl)c(CCC=O)cc1O
InChIInChI=1S/C10H11ClO3/c1-14-10-6-8(11)7(3-2-4-12)5-9(10)13/h4-6,13H,2-3H2,1H3
InChIKeyBHZPBEPWSRPSJS-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.19
Rot. Bonds4

About 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal

3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal (PubChem CID 117305892) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
PubChem CID117305892
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
SMILESCOc1cc(Cl)c(CCC=O)cc1O
InChIInChI=1S/C10H11ClO3/c1-14-10-6-8(11)7(3-2-4-12)5-9(10)13/h4-6,13H,2-3H2,1H3
InChIKeyBHZPBEPWSRPSJS-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
5-chloro-4-(3-hydroxypropyl)-2-methoxyphenol
CID 117308657
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
3-(3-chloro-2-hydroxy-5-methoxyphenyl)propanal
CID 117305889
5-chloro-4-(chloromethyl)-2-methoxyphenol
CID 131191143
2-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 105468143
3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
CID 174901017
3-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)propanal
CID 117345291
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
CID 117358681
3-(2-hydroxy-4,5-dimethylphenyl)propanal
CID 117277791
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal?
The IUPAC name of 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal (CID 117305892) is 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal.
What is the SMILES notation for 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal?
The canonical SMILES for 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal is COc1cc(Cl)c(CCC=O)cc1O.
What is the InChIKey of 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal?
The InChIKey is BHZPBEPWSRPSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-14-10-6-8(11)7(3-2-4-12)5-9(10)13/h4-6,13H,2-3H2,1H3.
What are the key properties of 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal?
3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal has a molecular weight of 214.65 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal is sourced from PubChem (CID 117305892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).