ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate

C12H14ClNO3 — CID 170796217

IUPACethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Cl)cc(N)c1O
InChIInChI=1S/C12H14ClNO3/c1-2-17-11(15)5-3-4-8-6-9(13)7-10(14)12(8)16/h3-4,6-7,16H,2,5,14H2,1H3
InChIKeyYORILDOBXIVRCI-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate

ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate (PubChem CID 170796217) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
PubChem CID170796217
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Cl)cc(N)c1O
InChIInChI=1S/C12H14ClNO3/c1-2-17-11(15)5-3-4-8-6-9(13)7-10(14)12(8)16/h3-4,6-7,16H,2,5,14H2,1H3
InChIKeyYORILDOBXIVRCI-UHFFFAOYSA-N
XLogP2.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate
CID 70554812
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
CID 170796298
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate (CID 170796217) is ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(Cl)cc(N)c1O.
What is the InChIKey of ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate?
The InChIKey is YORILDOBXIVRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-17-11(15)5-3-4-8-6-9(13)7-10(14)12(8)16/h3-4,6-7,16H,2,5,14H2,1H3.
What are the key properties of ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate?
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate has a molecular weight of 255.70 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 170796217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).