4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid

C19H20FNO4 — CID 119186689

IUPAC4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
SMILESCC(CNC(=O)CCc1ccc(C(=O)O)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4/c1-13(25-17-9-7-16(20)8-10-17)12-21-18(22)11-4-14-2-5-15(6-3-14)19(23)24/h2-3,5-10,13H,4,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyMKBJRYUBQFHGNE-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.04
Rot. Bonds8

About 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid

4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid (PubChem CID 119186689) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
PubChem CID119186689
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
SMILESCC(CNC(=O)CCc1ccc(C(=O)O)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4/c1-13(25-17-9-7-16(20)8-10-17)12-21-18(22)11-4-14-2-5-15(6-3-14)19(23)24/h2-3,5-10,13H,4,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyMKBJRYUBQFHGNE-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71994274
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CID 120551020
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
3-[4-(difluoromethoxy)phenyl]-N-(2-hydroxypropyl)propanamide
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methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate
CID 96542660
3-(4-fluorophenyl)-N-(2-piperidin-1-ylpropyl)propanamide
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3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
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N-(3-amino-2-methylpropyl)-3-[4-(difluoromethoxy)phenyl]propanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid (CID 119186689) is 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid is CC(CNC(=O)CCc1ccc(C(=O)O)cc1)Oc1ccc(F)cc1.
What is the InChIKey of 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid?
The InChIKey is MKBJRYUBQFHGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-13(25-17-9-7-16(20)8-10-17)12-21-18(22)11-4-14-2-5-15(6-3-14)19(23)24/h2-3,5-10,13H,4,11-12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119186689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).