2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid

C14H9F2IO3 — CID 115281933

IUPAC2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1OCc1cc(F)ccc1F
InChIInChI=1S/C14H9F2IO3/c15-9-1-3-12(16)8(5-9)7-20-13-4-2-10(17)6-11(13)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyVKAQYEHCVADPTR-UHFFFAOYSA-N
MW390.12 g/mol
LogP3.85
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid

2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid (PubChem CID 115281933) has the molecular formula C14H9F2IO3 and a molecular weight of 390.12 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid
PubChem CID115281933
Molecular FormulaC14H9F2IO3
Molecular Weight390.12 g/mol
Exact Mass389.96
IUPAC Name2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1OCc1cc(F)ccc1F
InChIInChI=1S/C14H9F2IO3/c15-9-1-3-12(16)8(5-9)7-20-13-4-2-10(17)6-11(13)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyVKAQYEHCVADPTR-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.12
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorobenzoic acid
CID 43217717
3-[(2,5-difluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446392
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
2-[(2-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 24699873
4-fluoro-2-[(2-iodophenoxy)methyl]benzoic acid
CID 104637811
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
1-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 103046643
2-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 103046283
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
1-(2-bromo-5-iodophenyl)-2-(2,5-difluorophenyl)ethanone
CID 114026781

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid (CID 115281933) is 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1OCc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid?
The InChIKey is VKAQYEHCVADPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IO3/c15-9-1-3-12(16)8(5-9)7-20-13-4-2-10(17)6-11(13)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid?
2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid has a molecular weight of 390.12 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid is sourced from PubChem (CID 115281933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).