5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid

C16H16ClNO5 — CID 119246213

IUPAC5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(Cl)c(OC(C)C(=O)NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C16H16ClNO5/c1-9-3-5-12(17)14(7-9)22-10(2)15(19)18-8-11-4-6-13(23-11)16(20)21/h3-7,10H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAAUYNAQUJRBILN-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.02
Rot. Bonds6

About 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid

5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119246213) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119246213
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(Cl)c(OC(C)C(=O)NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C16H16ClNO5/c1-9-3-5-12(17)14(7-9)22-10(2)15(19)18-8-11-4-6-13(23-11)16(20)21/h3-7,10H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAAUYNAQUJRBILN-UHFFFAOYSA-N
XLogP3.02
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246296
2-(2-chloro-5-methylphenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111470995
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257
N-[(4-chlorophenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133235431
(2S)-2-(2-chloro-5-methylphenoxy)-N-phenylpropanamide
CID 7642896
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(2,4-dichlorophenoxy)propanamide
CID 54858994
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244
2-(2-chloro-5-methylphenoxy)-1-(4-ethylphenyl)propan-1-one
CID 60623563
2-(2-chloro-5-methylphenoxy)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119448453
2-(2-chloro-5-methylphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]propanamide
CID 55837892
N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide
CID 167827659
(2R)-N-[(4-chlorophenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680001

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid (CID 119246213) is 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid is Cc1ccc(Cl)c(OC(C)C(=O)NCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is AAUYNAQUJRBILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-9-3-5-12(17)14(7-9)22-10(2)15(19)18-8-11-4-6-13(23-11)16(20)21/h3-7,10H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid?
5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloro-5-methylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).