methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate

C15H11F2IO3 — CID 72698508

IUPACmethyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2IO3/c1-20-15(19)11-7-10(18)3-5-14(11)21-8-9-2-4-12(16)13(17)6-9/h2-7H,8H2,1H3
InChIKeyLZIVFJPGVOKPBL-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.93
Rot. Bonds4

About methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate

methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate (PubChem CID 72698508) has the molecular formula C15H11F2IO3 and a molecular weight of 404.15 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
PubChem CID72698508
Molecular FormulaC15H11F2IO3
Molecular Weight404.15 g/mol
Exact Mass403.97
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2IO3/c1-20-15(19)11-7-10(18)3-5-14(11)21-8-9-2-4-12(16)13(17)6-9/h2-7H,8H2,1H3
InChIKeyLZIVFJPGVOKPBL-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.93
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 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate
CID 123968385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate (CID 72698508) is methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate is COC(=O)c1cc(I)ccc1OCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate?
The InChIKey is LZIVFJPGVOKPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2IO3/c1-20-15(19)11-7-10(18)3-5-14(11)21-8-9-2-4-12(16)13(17)6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate?
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate has a molecular weight of 404.15 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate is sourced from PubChem (CID 72698508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).