3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid

C16H14FIO4 — CID 148556940

IUPAC3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc(OCCI)c(F)c1
InChIInChI=1S/C16H14FIO4/c1-21-14-4-3-11(16(19)20)8-12(14)10-2-5-15(13(17)9-10)22-7-6-18/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyMUGCPOGNLYXFLU-UHFFFAOYSA-N
MW416.19 g/mol
LogP4.01
Rot. Bonds6

About 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid

3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid (PubChem CID 148556940) has the molecular formula C16H14FIO4 and a molecular weight of 416.19 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
PubChem CID148556940
Molecular FormulaC16H14FIO4
Molecular Weight416.19 g/mol
Exact Mass415.99
IUPAC Name3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc(OCCI)c(F)c1
InChIInChI=1S/C16H14FIO4/c1-21-14-4-3-11(16(19)20)8-12(14)10-2-5-15(13(17)9-10)22-7-6-18/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKeyMUGCPOGNLYXFLU-UHFFFAOYSA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
CID 163874760
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-fluoro-3-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 53220977
4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid
CID 146688577
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid (CID 148556940) is 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1ccc(OCCI)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid?
The InChIKey is MUGCPOGNLYXFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIO4/c1-21-14-4-3-11(16(19)20)8-12(14)10-2-5-15(13(17)9-10)22-7-6-18/h2-5,8-9H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid?
3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid has a molecular weight of 416.19 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid is sourced from PubChem (CID 148556940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).