4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid

C13H14ClNO4 — CID 55098633

IUPAC4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid
SMILESO=C(CCOc1cc(Cl)ccc1C(=O)O)NC1CC1
InChIInChI=1S/C13H14ClNO4/c14-8-1-4-10(13(17)18)11(7-8)19-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,16)(H,17,18)
InChIKeyYYSMMLOSAKYVIU-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.09
Rot. Bonds6

About 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid

4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid (PubChem CID 55098633) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid
PubChem CID55098633
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid
SMILESO=C(CCOc1cc(Cl)ccc1C(=O)O)NC1CC1
InChIInChI=1S/C13H14ClNO4/c14-8-1-4-10(13(17)18)11(7-8)19-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,16)(H,17,18)
InChIKeyYYSMMLOSAKYVIU-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-acetyl-4-chlorophenoxy)-N-cyclopropylpropanamide
CID 62628472
3-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626106
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
3-(4-chlorophenoxy)-N-cyclopentylpropanamide
CID 108790008
4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
CID 107690083
N-cyclopropyl-3-(2-fluoro-5-methylphenoxy)propanamide
CID 64853538
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
CID 62628474
4-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
CID 61379355
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
2-[2-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]acetic acid
CID 80740402
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid (CID 55098633) is 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid is O=C(CCOc1cc(Cl)ccc1C(=O)O)NC1CC1.
What is the InChIKey of 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid?
The InChIKey is YYSMMLOSAKYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-8-1-4-10(13(17)18)11(7-8)19-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid?
4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid has a molecular weight of 283.71 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 55098633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).