3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid

C13H13Cl2NO5 — CID 43360203

IUPAC3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
SMILESCCOC(=O)CCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H13Cl2NO5/c1-2-21-11(18)4-3-10(17)16-12-8(13(19)20)5-7(14)6-9(12)15/h5-6H,2-4H2,1H3,(H,16,17)(H,19,20)
InChIKeyDJZFYPZRXOSQBV-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.97
Rot. Bonds6

About 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid

3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid (PubChem CID 43360203) has the molecular formula C13H13Cl2NO5 and a molecular weight of 334.16 g/mol. Its IUPAC name is 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
PubChem CID43360203
Molecular FormulaC13H13Cl2NO5
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
SMILESCCOC(=O)CCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H13Cl2NO5/c1-2-21-11(18)4-3-10(17)16-12-8(13(19)20)5-7(14)6-9(12)15/h5-6H,2-4H2,1H3,(H,16,17)(H,19,20)
InChIKeyDJZFYPZRXOSQBV-UHFFFAOYSA-N
XLogP2.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
ethyl 2-[methyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]amino]acetate
CID 62013363
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198
2-[[(2R)-2-aminopentanoyl]amino]-3,5-dichlorobenzoic acid
CID 107569132
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
2-[(2-amino-4-methylpentanoyl)amino]-3,5-dichlorobenzoic acid
CID 61161551

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid (CID 43360203) is 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid is CCOC(=O)CCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is DJZFYPZRXOSQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO5/c1-2-21-11(18)4-3-10(17)16-12-8(13(19)20)5-7(14)6-9(12)15/h5-6H,2-4H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid?
3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 334.16 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 43360203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).