methyl 2-fluoro-4-octoxybenzoate

C16H23FO3 — CID 59683755

IUPACmethyl 2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H23FO3/c1-3-4-5-6-7-8-11-20-13-9-10-14(15(17)12-13)16(18)19-2/h9-10,12H,3-8,11H2,1-2H3
InChIKeyPDKDEWWVZRQECZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.35
Rot. Bonds9

About methyl 2-fluoro-4-octoxybenzoate

methyl 2-fluoro-4-octoxybenzoate (PubChem CID 59683755) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-octoxybenzoate
PubChem CID59683755
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C16H23FO3/c1-3-4-5-6-7-8-11-20-13-9-10-14(15(17)12-13)16(18)19-2/h9-10,12H,3-8,11H2,1-2H3
InChIKeyPDKDEWWVZRQECZ-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
4-butoxy-2-fluorobenzoate
CID 7015592
(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
CID 121005743
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-octoxybenzoate?
The IUPAC name of methyl 2-fluoro-4-octoxybenzoate (CID 59683755) is methyl 2-fluoro-4-octoxybenzoate.
What is the SMILES notation for methyl 2-fluoro-4-octoxybenzoate?
The canonical SMILES for methyl 2-fluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-octoxybenzoate?
The InChIKey is PDKDEWWVZRQECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-3-4-5-6-7-8-11-20-13-9-10-14(15(17)12-13)16(18)19-2/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-octoxybenzoate?
methyl 2-fluoro-4-octoxybenzoate has a molecular weight of 282.36 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-octoxybenzoate is sourced from PubChem (CID 59683755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).