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

C15H11F2IO3 — CID 163874760

IUPAC4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc(OCCI)c(F)c2)c1
InChIInChI=1S/C15H11F2IO3/c16-12-3-1-10(15(19)20)7-11(12)9-2-4-14(13(17)8-9)21-6-5-18/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyPNXFSQMVZAMILH-UHFFFAOYSA-N
MW404.15 g/mol
LogP4.14
Rot. Bonds5

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

4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid (PubChem CID 163874760) has the molecular formula C15H11F2IO3 and a molecular weight of 404.15 g/mol. Its IUPAC name is 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
PubChem CID163874760
Molecular FormulaC15H11F2IO3
Molecular Weight404.15 g/mol
Exact Mass403.97
IUPAC Name4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc(OCCI)c(F)c2)c1
InChIInChI=1S/C15H11F2IO3/c16-12-3-1-10(15(19)20)7-11(12)9-2-4-14(13(17)8-9)21-6-5-18/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyPNXFSQMVZAMILH-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
CID 148556940
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
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
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid
CID 146688577
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid (CID 163874760) is 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid is O=C(O)c1ccc(F)c(-c2ccc(OCCI)c(F)c2)c1.
What is the InChIKey of 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid?
The InChIKey is PNXFSQMVZAMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2IO3/c16-12-3-1-10(15(19)20)7-11(12)9-2-4-14(13(17)8-9)21-6-5-18/h1-4,7-8H,5-6H2,(H,19,20).
What are the key properties of 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid?
4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid has a molecular weight of 404.15 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid is sourced from PubChem (CID 163874760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).