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

C14H17FO4 — CID 156541512

IUPAC2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H17FO4/c1-14(2,3)19-12(16)7-5-9-4-6-10(13(17)18)11(15)8-9/h4,6,8H,5,7H2,1-3H3,(H,17,18)
InChIKeyNBIQYYBGZLCXEC-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.80
Rot. Bonds4

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

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (PubChem CID 156541512) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
PubChem CID156541512
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H17FO4/c1-14(2,3)19-12(16)7-5-9-4-6-10(13(17)18)11(15)8-9/h4,6,8H,5,7H2,1-3H3,(H,17,18)
InChIKeyNBIQYYBGZLCXEC-UHFFFAOYSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 69491473
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 59377189
2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 87393428
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (CID 156541512) is 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is CC(C)(C)OC(=O)CCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The InChIKey is NBIQYYBGZLCXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-14(2,3)19-12(16)7-5-9-4-6-10(13(17)18)11(15)8-9/h4,6,8H,5,7H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 156541512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).