ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate

C18H18ClNO3 — CID 54749765

IUPACethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C(\O)c1ccccc1)N(C)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-3-23-18(22)16(17(21)13-8-5-4-6-9-13)20(2)15-11-7-10-14(19)12-15/h4-12,21H,3H2,1-2H3/b17-16+
InChIKeyZGSFGQKQHLIKHO-WUKNDPDISA-N
MW331.80 g/mol
LogP4.27
Rot. Bonds5

About ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate

ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 54749765) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
PubChem CID54749765
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Nameethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C(\O)c1ccccc1)N(C)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-3-23-18(22)16(17(21)13-8-5-4-6-9-13)20(2)15-11-7-10-14(19)12-15/h4-12,21H,3H2,1-2H3/b17-16+
InChIKeyZGSFGQKQHLIKHO-WUKNDPDISA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
CID 102049965
propyl N-(3-chlorophenyl)-N-methylcarbamate
CID 174449903
ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
CID 89149958
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
(N-benzoyl-3-chloroanilino) acetate
CID 132609379
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
CID 140584047
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
2-(3-chloroanilino)-N-methyl-N-phenylacetamide
CID 39373771
ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
CID 176980542
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate (CID 54749765) is ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)/C(=C(\O)c1ccccc1)N(C)c1cccc(Cl)c1.
What is the InChIKey of ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is ZGSFGQKQHLIKHO-WUKNDPDISA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-3-23-18(22)16(17(21)13-8-5-4-6-9-13)20(2)15-11-7-10-14(19)12-15/h4-12,21H,3H2,1-2H3/b17-16+.
What are the key properties of ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate?
ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 331.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 54749765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).