4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid

C17H18FNO3 — CID 110452955

IUPAC4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid
SMILESCC(C)(C)Oc1ccc(Nc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C17H18FNO3/c1-17(2,3)22-13-7-5-12(6-8-13)19-15-10-11(16(20)21)4-9-14(15)18/h4-10,19H,1-3H3,(H,20,21)
InChIKeyUHKYMGRCWNQFIY-UHFFFAOYSA-N
MW303.33 g/mol
LogP4.44
Rot. Bonds4

About 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid

4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid (PubChem CID 110452955) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid
PubChem CID110452955
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid
SMILESCC(C)(C)Oc1ccc(Nc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C17H18FNO3/c1-17(2,3)22-13-7-5-12(6-8-13)19-15-10-11(16(20)21)4-9-14(15)18/h4-10,19H,1-3H3,(H,20,21)
InChIKeyUHKYMGRCWNQFIY-UHFFFAOYSA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-difluoroanilino)benzoic acid
CID 62231203
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
(3,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005344
3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid
CID 82536296
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-(2-fluoroanilino)benzoic acid
CID 62231206
(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid?
The IUPAC name of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid (CID 110452955) is 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid is CC(C)(C)Oc1ccc(Nc2cc(C(=O)O)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid?
The InChIKey is UHKYMGRCWNQFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-17(2,3)22-13-7-5-12(6-8-13)19-15-10-11(16(20)21)4-9-14(15)18/h4-10,19H,1-3H3,(H,20,21).
What are the key properties of 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid?
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid has a molecular weight of 303.33 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid is sourced from PubChem (CID 110452955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).