2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid

C21H22FNO5 — CID 122109590

IUPAC2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2ccccc2COC2CCOCC2)cc1F
InChIInChI=1S/C21H22FNO5/c22-19-12-16(6-5-14(19)11-20(24)25)23-21(26)18-4-2-1-3-15(18)13-28-17-7-9-27-10-8-17/h1-6,12,17H,7-11,13H2,(H,23,26)(H,24,25)
InChIKeyWJJACLIHSXRHHA-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid

2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid (PubChem CID 122109590) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid
PubChem CID122109590
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2ccccc2COC2CCOCC2)cc1F
InChIInChI=1S/C21H22FNO5/c22-19-12-16(6-5-14(19)11-20(24)25)23-21(26)18-4-2-1-3-15(18)13-28-17-7-9-27-10-8-17/h1-6,12,17H,7-11,13H2,(H,23,26)(H,24,25)
InChIKeyWJJACLIHSXRHHA-UHFFFAOYSA-N
XLogP3.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 113314325
methyl 2-(oxan-4-yloxymethyl)benzoate
CID 81434511
4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
CID 119353331
2-(cyclobutyloxymethyl)benzohydrazide
CID 63568933
N'-hydroxy-2-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 61287384
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(oxan-4-yloxymethyl)benzamide
CID 126768778
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
CID 166416567
2-(cyclopentyloxymethyl)benzoic acid
CID 43473147
N-(3,5-difluoro-4-iodophenyl)-2-(methoxymethyl)benzamide
CID 52824087
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
CID 61287587
(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375604

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid (CID 122109590) is 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2ccccc2COC2CCOCC2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid?
The InChIKey is WJJACLIHSXRHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c22-19-12-16(6-5-14(19)11-20(24)25)23-21(26)18-4-2-1-3-15(18)13-28-17-7-9-27-10-8-17/h1-6,12,17H,7-11,13H2,(H,23,26)(H,24,25).
What are the key properties of 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid?
2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 122109590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).