(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate

C17H17FO5 — CID 75451380

IUPAC(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C)c2F)c(OC)c1OC
InChIInChI=1S/C17H17FO5/c1-10-6-5-7-12(14(10)18)23-17(19)11-8-9-13(20-2)16(22-4)15(11)21-3/h5-9H,1-4H3
InChIKeyMDKRUCAATQZTHT-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.38
Rot. Bonds5

About (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate

(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate (PubChem CID 75451380) has the molecular formula C17H17FO5 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate
PubChem CID75451380
Molecular FormulaC17H17FO5
Molecular Weight320.32 g/mol
Exact Mass320.11
IUPAC Name(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C)c2F)c(OC)c1OC
InChIInChI=1S/C17H17FO5/c1-10-6-5-7-12(14(10)18)23-17(19)11-8-9-13(20-2)16(22-4)15(11)21-3/h5-9H,1-4H3
InChIKeyMDKRUCAATQZTHT-UHFFFAOYSA-N
XLogP3.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
(2,3-difluoro-4-methylphenyl) 2,3-difluoro-4-methylbenzoate
CID 20705660
(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
CID 9095487
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
2-fluoro-3,4-dimethoxybenzoyl chloride
CID 130787078
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate?
The IUPAC name of (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate (CID 75451380) is (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate.
What is the SMILES notation for (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate?
The canonical SMILES for (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)Oc2cccc(C)c2F)c(OC)c1OC.
What is the InChIKey of (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate?
The InChIKey is MDKRUCAATQZTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO5/c1-10-6-5-7-12(14(10)18)23-17(19)11-8-9-13(20-2)16(22-4)15(11)21-3/h5-9H,1-4H3.
What are the key properties of (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate?
(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate has a molecular weight of 320.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 75451380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).