methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate

C12H12F2O4 — CID 134649793

IUPACmethyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CCC=O)c(OC(F)F)c1
InChIInChI=1S/C12H12F2O4/c1-17-11(16)9-5-4-8(3-2-6-15)10(7-9)18-12(13)14/h4-7,12H,2-3H2,1H3
InChIKeyUOOYXERAENWDEL-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate

methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate (PubChem CID 134649793) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
PubChem CID134649793
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Namemethyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CCC=O)c(OC(F)F)c1
InChIInChI=1S/C12H12F2O4/c1-17-11(16)9-5-4-8(3-2-6-15)10(7-9)18-12(13)14/h4-7,12H,2-3H2,1H3
InChIKeyUOOYXERAENWDEL-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
3-[4-(difluoromethoxy)-2-ethoxyphenyl]propanal
CID 118834404
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
CID 174901017
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate?
The IUPAC name of methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate (CID 134649793) is methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate?
The canonical SMILES for methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate is COC(=O)c1ccc(CCC=O)c(OC(F)F)c1.
What is the InChIKey of methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate?
The InChIKey is UOOYXERAENWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-17-11(16)9-5-4-8(3-2-6-15)10(7-9)18-12(13)14/h4-7,12H,2-3H2,1H3.
What are the key properties of methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate?
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate has a molecular weight of 258.22 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate is sourced from PubChem (CID 134649793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).