4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid

C17H15FO5 — CID 54034461

IUPAC4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid
SMILESCOCOc1ccc(C)c(F)c1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15FO5/c1-10-3-8-13(23-9-22-2)14(15(10)18)16(19)11-4-6-12(7-5-11)17(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyLHXRWSHGVMMDIP-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.05
Rot. Bonds6

About 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid

4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid (PubChem CID 54034461) has the molecular formula C17H15FO5 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid
PubChem CID54034461
Molecular FormulaC17H15FO5
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid
SMILESCOCOc1ccc(C)c(F)c1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15FO5/c1-10-3-8-13(23-9-22-2)14(15(10)18)16(19)11-4-6-12(7-5-11)17(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyLHXRWSHGVMMDIP-UHFFFAOYSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
methyl 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate
CID 54443547
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
(2,6-difluoro-3-methylphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115794384
(2,6-difluoro-3-methylphenyl)-(3-methoxy-4-methylphenyl)methanone
CID 115794368
methyl 4-[2,3-difluoro-6-[2-(2-methoxyethoxy)ethoxy]benzoyl]benzoate
CID 126574853
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
CID 158776838
[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate
CID 57238590
4-[2-(methoxymethoxy)-4-phenylphenyl]benzoic acid
CID 10616703
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid?
The IUPAC name of 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid (CID 54034461) is 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid.
What is the SMILES notation for 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid?
The canonical SMILES for 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid is COCOc1ccc(C)c(F)c1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid?
The InChIKey is LHXRWSHGVMMDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5/c1-10-3-8-13(23-9-22-2)14(15(10)18)16(19)11-4-6-12(7-5-11)17(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid?
4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid has a molecular weight of 318.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-(methoxymethoxy)-3-methylbenzoyl]benzoic acid is sourced from PubChem (CID 54034461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).