3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid

C14H18FNO5 — CID 115956076

IUPAC3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCOCCCNC(=O)C(C)Oc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H18FNO5/c1-9(13(17)16-7-4-8-20-2)21-12-10(14(18)19)5-3-6-11(12)15/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKIOVBMURFIMFPK-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.44
Rot. Bonds8

About 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid

3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 115956076) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID115956076
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCOCCCNC(=O)C(C)Oc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H18FNO5/c1-9(13(17)16-7-4-8-20-2)21-12-10(14(18)19)5-3-6-11(12)15/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKIOVBMURFIMFPK-UHFFFAOYSA-N
XLogP1.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 104647732
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CID 62650844
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 112612134
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
2-(2-amino-6-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 107715953
(2S)-2-(3-methoxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 92673516
2-[2-(aminomethyl)-6-methoxyphenoxy]-N-(3-methoxypropyl)propanamide
CID 43471430
2-(2-formyl-6-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 115955495
2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 115956001
2-(3-hydroxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43326339
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60910671
3-bromo-2-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61391816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 115956076) is 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid is COCCCNC(=O)C(C)Oc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is KIOVBMURFIMFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-9(13(17)16-7-4-8-20-2)21-12-10(14(18)19)5-3-6-11(12)15/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 299.30 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 115956076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).