ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate

C19H17ClN2O3S — CID 10834180

IUPACethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1ccc(Oc2ccc(Cl)cc2)cc1)SC
InChIInChI=1S/C19H17ClN2O3S/c1-3-24-19(23)17(12-21)18(26-2)22-14-6-10-16(11-7-14)25-15-8-4-13(20)5-9-15/h4-11,22H,3H2,1-2H3/b18-17+
InChIKeyMCWXXINISNNTKE-ISLYRVAYSA-N
MW388.88 g/mol
LogP5.21
Rot. Bonds7

About ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate

ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate (PubChem CID 10834180) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
PubChem CID10834180
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Nameethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1ccc(Oc2ccc(Cl)cc2)cc1)SC
InChIInChI=1S/C19H17ClN2O3S/c1-3-24-19(23)17(12-21)18(26-2)22-14-6-10-16(11-7-14)25-15-8-4-13(20)5-9-15/h4-11,22H,3H2,1-2H3/b18-17+
InChIKeyMCWXXINISNNTKE-ISLYRVAYSA-N
XLogP5.21
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate
CID 23102185
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate
CID 169409591
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate (CID 10834180) is ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\Nc1ccc(Oc2ccc(Cl)cc2)cc1)SC.
What is the InChIKey of ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate?
The InChIKey is MCWXXINISNNTKE-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-3-24-19(23)17(12-21)18(26-2)22-14-6-10-16(11-7-14)25-15-8-4-13(20)5-9-15/h4-11,22H,3H2,1-2H3/b18-17+.
What are the key properties of ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate?
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate has a molecular weight of 388.88 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 10834180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).