methyl 3-fluoro-4-iodo-2-methoxybenzoate

C9H8FIO3 — CID 98041703

IUPACmethyl 3-fluoro-4-iodo-2-methoxybenzoate
SMILESCOC(=O)c1ccc(I)c(F)c1OC
InChIInChI=1S/C9H8FIO3/c1-13-8-5(9(12)14-2)3-4-6(11)7(8)10/h3-4H,1-2H3
InChIKeyJVMBCYRBQRLXDO-UHFFFAOYSA-N
MW310.06 g/mol
LogP2.23
Rot. Bonds2

About methyl 3-fluoro-4-iodo-2-methoxybenzoate

methyl 3-fluoro-4-iodo-2-methoxybenzoate (PubChem CID 98041703) has the molecular formula C9H8FIO3 and a molecular weight of 310.06 g/mol. Its IUPAC name is methyl 3-fluoro-4-iodo-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-iodo-2-methoxybenzoate
PubChem CID98041703
Molecular FormulaC9H8FIO3
Molecular Weight310.06 g/mol
Exact Mass309.95
IUPAC Namemethyl 3-fluoro-4-iodo-2-methoxybenzoate
SMILESCOC(=O)c1ccc(I)c(F)c1OC
InChIInChI=1S/C9H8FIO3/c1-13-8-5(9(12)14-2)3-4-6(11)7(8)10/h3-4H,1-2H3
InChIKeyJVMBCYRBQRLXDO-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate
CID 176694967
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate
CID 90433663
methyl 2-chloro-3,8-difluoro-4-methoxyquinoline-7-carboxylate
CID 169130704
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
4-iodo-2,3-dimethoxybenzoyl chloride
CID 131075757

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-iodo-2-methoxybenzoate?
The IUPAC name of methyl 3-fluoro-4-iodo-2-methoxybenzoate (CID 98041703) is methyl 3-fluoro-4-iodo-2-methoxybenzoate.
What is the SMILES notation for methyl 3-fluoro-4-iodo-2-methoxybenzoate?
The canonical SMILES for methyl 3-fluoro-4-iodo-2-methoxybenzoate is COC(=O)c1ccc(I)c(F)c1OC.
What is the InChIKey of methyl 3-fluoro-4-iodo-2-methoxybenzoate?
The InChIKey is JVMBCYRBQRLXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FIO3/c1-13-8-5(9(12)14-2)3-4-6(11)7(8)10/h3-4H,1-2H3.
What are the key properties of methyl 3-fluoro-4-iodo-2-methoxybenzoate?
methyl 3-fluoro-4-iodo-2-methoxybenzoate has a molecular weight of 310.06 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-iodo-2-methoxybenzoate is sourced from PubChem (CID 98041703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).