methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate

C18H18ClNO2 — CID 166437512

IUPACmethyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-13-4-10-16(11-5-13)20(2)12-17(18(21)22-3)14-6-8-15(19)9-7-14/h4-12H,1-3H3/b17-12-
InChIKeyIRJNBZLOLNUXFC-ATVHPVEESA-N
MW315.80 g/mol
LogP4.30
Rot. Bonds4

About methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate

methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate (PubChem CID 166437512) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate
PubChem CID166437512
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Namemethyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-13-4-10-16(11-5-13)20(2)12-17(18(21)22-3)14-6-8-15(19)9-7-14/h4-12H,1-3H3/b17-12-
InChIKeyIRJNBZLOLNUXFC-ATVHPVEESA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate (CID 166437512) is methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate is COC(=O)/C(=C\N(C)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate?
The InChIKey is IRJNBZLOLNUXFC-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-13-4-10-16(11-5-13)20(2)12-17(18(21)22-3)14-6-8-15(19)9-7-14/h4-12H,1-3H3/b17-12-.
What are the key properties of methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate?
methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate has a molecular weight of 315.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-chlorophenyl)-3-(N,4-dimethylanilino)prop-2-enoate is sourced from PubChem (CID 166437512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).