ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate

C13H16ClNO4 — CID 60520407

IUPACethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C13H16ClNO4/c1-2-19-12(17)4-3-7-15-13(18)10-8-9(14)5-6-11(10)16/h5-6,8,16H,2-4,7H2,1H3,(H,15,18)
InChIKeyKWHCKJRIJMRYJP-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate

ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate (PubChem CID 60520407) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
PubChem CID60520407
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Nameethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C13H16ClNO4/c1-2-19-12(17)4-3-7-15-13(18)10-8-9(14)5-6-11(10)16/h5-6,8,16H,2-4,7H2,1H3,(H,15,18)
InChIKeyKWHCKJRIJMRYJP-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.12
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

ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
CID 78901898
N-(3-bromopropyl)-5-chloro-2-hydroxybenzamide
CID 114307431
5-chloro-N-[3-(ethylamino)propyl]-2-hydroxybenzamide
CID 43601629
ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]butanoate
CID 103604563
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
CID 80980209
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate (CID 60520407) is ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate?
The InChIKey is KWHCKJRIJMRYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-19-12(17)4-3-7-15-13(18)10-8-9(14)5-6-11(10)16/h5-6,8,16H,2-4,7H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate?
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate has a molecular weight of 285.73 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate is sourced from PubChem (CID 60520407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).