methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate

C15H17Cl2NO3 — CID 71524328

IUPACmethyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate
SMILESC=CCN(CC(O)C(=C)C(=O)OC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-4-5-18(9-14(19)10(2)15(20)21-3)13-7-11(16)6-12(17)8-13/h4,6-8,14,19H,1-2,5,9H2,3H3
InChIKeyNBFKIJYOQPIENG-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.08
Rot. Bonds7

About methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate

methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate (PubChem CID 71524328) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate
PubChem CID71524328
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Namemethyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate
SMILESC=CCN(CC(O)C(=C)C(=O)OC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-4-5-18(9-14(19)10(2)15(20)21-3)13-7-11(16)6-12(17)8-13/h4,6-8,14,19H,1-2,5,9H2,3H3
InChIKeyNBFKIJYOQPIENG-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate (CID 71524328) is methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate is C=CCN(CC(O)C(=C)C(=O)OC)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is NBFKIJYOQPIENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-4-5-18(9-14(19)10(2)15(20)21-3)13-7-11(16)6-12(17)8-13/h4,6-8,14,19H,1-2,5,9H2,3H3.
What are the key properties of methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate?
methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate has a molecular weight of 330.21 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 71524328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).