3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal

C11H11ClF2O3 — CID 174901017

IUPAC3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
SMILESCOc1cc(OC(F)F)c(CCC=O)cc1Cl
InChIInChI=1S/C11H11ClF2O3/c1-16-10-6-9(17-11(13)14)7(3-2-4-15)5-8(10)12/h4-6,11H,2-3H2,1H3
InChIKeyNNCSJUKDZQMWIZ-UHFFFAOYSA-N
MW264.65 g/mol
LogP3.08
Rot. Bonds6

About 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal

3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal (PubChem CID 174901017) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal.

Molecular Properties

Compound Name3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
PubChem CID174901017
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Name3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
SMILESCOc1cc(OC(F)F)c(CCC=O)cc1Cl
InChIInChI=1S/C11H11ClF2O3/c1-16-10-6-9(17-11(13)14)7(3-2-4-15)5-8(10)12/h4-6,11H,2-3H2,1H3
InChIKeyNNCSJUKDZQMWIZ-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
3-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 117305892
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
CID 117358681
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
CID 118823117
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223086
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanal
CID 134621524

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal?
The IUPAC name of 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal (CID 174901017) is 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal.
What is the SMILES notation for 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal?
The canonical SMILES for 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal is COc1cc(OC(F)F)c(CCC=O)cc1Cl.
What is the InChIKey of 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal?
The InChIKey is NNCSJUKDZQMWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-16-10-6-9(17-11(13)14)7(3-2-4-15)5-8(10)12/h4-6,11H,2-3H2,1H3.
What are the key properties of 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal?
3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal has a molecular weight of 264.65 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal is sourced from PubChem (CID 174901017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).