3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate

C11H12F2O4 — CID 116863079

IUPAC3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
SMILESCOc1cc(F)c(C(=O)OCCCO)cc1F
InChIInChI=1S/C11H12F2O4/c1-16-10-6-8(12)7(5-9(10)13)11(15)17-4-2-3-14/h5-6,14H,2-4H2,1H3
InChIKeyMXOADMZJWGMZAY-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.51
Rot. Bonds5

About 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate

3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate (PubChem CID 116863079) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
PubChem CID116863079
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
SMILESCOc1cc(F)c(C(=O)OCCCO)cc1F
InChIInChI=1S/C11H12F2O4/c1-16-10-6-8(12)7(5-9(10)13)11(15)17-4-2-3-14/h5-6,14H,2-4H2,1H3
InChIKeyMXOADMZJWGMZAY-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
3-hydroxypropyl 2,4-dimethoxybenzoate
CID 116863011
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate?
The IUPAC name of 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate (CID 116863079) is 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate.
What is the SMILES notation for 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate?
The canonical SMILES for 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate is COc1cc(F)c(C(=O)OCCCO)cc1F.
What is the InChIKey of 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate?
The InChIKey is MXOADMZJWGMZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-16-10-6-8(12)7(5-9(10)13)11(15)17-4-2-3-14/h5-6,14H,2-4H2,1H3.
What are the key properties of 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate?
3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate has a molecular weight of 246.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate is sourced from PubChem (CID 116863079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).