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

C13H16ClNO3 — CID 170796588

IUPACethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(OC)c(N)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(16)6-4-5-9-7-12(17-2)11(15)8-10(9)14/h4-5,7-8H,3,6,15H2,1-2H3
InChIKeyIWKYLMZBCWDSTH-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.90
Rot. Bonds5

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

ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate (PubChem CID 170796588) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
PubChem CID170796588
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(OC)c(N)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(16)6-4-5-9-7-12(17-2)11(15)8-10(9)14/h4-5,7-8H,3,6,15H2,1-2H3
InChIKeyIWKYLMZBCWDSTH-UHFFFAOYSA-N
XLogP2.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate (CID 170796588) is ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(OC)c(N)cc1Cl.
What is the InChIKey of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate?
The InChIKey is IWKYLMZBCWDSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-18-13(16)6-4-5-9-7-12(17-2)11(15)8-10(9)14/h4-5,7-8H,3,6,15H2,1-2H3.
What are the key properties of ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate?
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate has a molecular weight of 269.73 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 170796588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).