ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate

C12H14ClNO3 — CID 91051560

IUPACethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
SMILESCCOC(=O)C=CCNc1cc(Cl)ccc1O
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)4-3-7-14-10-8-9(13)5-6-11(10)15/h3-6,8,14-15H,2,7H2,1H3
InChIKeyFARGXEYJVUIQDJ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.58
Rot. Bonds5

About ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate

ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate (PubChem CID 91051560) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
PubChem CID91051560
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
SMILESCCOC(=O)C=CCNc1cc(Cl)ccc1O
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)4-3-7-14-10-8-9(13)5-6-11(10)15/h3-6,8,14-15H,2,7H2,1H3
InChIKeyFARGXEYJVUIQDJ-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
4-chloro-2-(ethylamino)phenol
CID 15847212
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
CID 80548223
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-(4-chloro-3-methoxyanilino)but-2-enoate
CID 107621547
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372508

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate?
The IUPAC name of ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate (CID 91051560) is ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate.
What is the SMILES notation for ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate?
The canonical SMILES for ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate is CCOC(=O)C=CCNc1cc(Cl)ccc1O.
What is the InChIKey of ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate?
The InChIKey is FARGXEYJVUIQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-17-12(16)4-3-7-14-10-8-9(13)5-6-11(10)15/h3-6,8,14-15H,2,7H2,1H3.
What are the key properties of ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate?
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate has a molecular weight of 255.70 g/mol, XLogP of 2.58, 5 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-hydroxyanilino)but-2-enoate is sourced from PubChem (CID 91051560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).