ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate

C13H16ClNO4 — CID 70554812

IUPACethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cc(Cl)cc(N)c1O
InChIInChI=1S/C13H16ClNO4/c1-2-19-12(17)5-3-4-11(16)9-6-8(14)7-10(15)13(9)18/h6-7,18H,2-5,15H2,1H3
InChIKeyRPLQLWLLFAGSKI-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.54
Rot. Bonds6

About ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate

ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate (PubChem CID 70554812) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate
PubChem CID70554812
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Nameethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cc(Cl)cc(N)c1O
InChIInChI=1S/C13H16ClNO4/c1-2-19-12(17)5-3-4-11(16)9-6-8(14)7-10(15)13(9)18/h6-7,18H,2-5,15H2,1H3
InChIKeyRPLQLWLLFAGSKI-UHFFFAOYSA-N
XLogP2.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
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ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
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7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
CID 91723246
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 2-(3-amino-5-chloro-2-hydroxyphenyl)propanoate
CID 70541390
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate (CID 70554812) is ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate is CCOC(=O)CCCC(=O)c1cc(Cl)cc(N)c1O.
What is the InChIKey of ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate?
The InChIKey is RPLQLWLLFAGSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-19-12(17)5-3-4-11(16)9-6-8(14)7-10(15)13(9)18/h6-7,18H,2-5,15H2,1H3.
What are the key properties of ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate?
ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate has a molecular weight of 285.73 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate is sourced from PubChem (CID 70554812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).