methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate

C19H19Cl2NO2 — CID 58326239

IUPACmethyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(/C)CNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO2/c1-13(11-18(23)24-2)12-22-19(14-3-7-16(20)8-4-14)15-5-9-17(21)10-6-15/h3-11,19,22H,12H2,1-2H3/b13-11-
InChIKeyQVWPTFMHOYJOPI-QBFSEMIESA-N
MW364.27 g/mol
LogP4.79
Rot. Bonds6

About methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate

methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate (PubChem CID 58326239) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate
PubChem CID58326239
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Namemethyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(/C)CNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO2/c1-13(11-18(23)24-2)12-22-19(14-3-7-16(20)8-4-14)15-5-9-17(21)10-6-15/h3-11,19,22H,12H2,1-2H3/b13-11-
InChIKeyQVWPTFMHOYJOPI-QBFSEMIESA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(4-chlorophenyl)-(4-hydroxyphenyl)methyl]amino]acetate
CID 43095649
2-[[(4-chlorophenyl)-(4-hydroxyphenyl)methyl]amino]acetamide
CID 16786371
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate
CID 139808821
2-[1-(4-chlorophenyl)ethylamino]-N-methylacetamide
CID 43214679
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate
CID 50907879
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate (CID 58326239) is methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate is COC(=O)/C=C(/C)CNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate?
The InChIKey is QVWPTFMHOYJOPI-QBFSEMIESA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-13(11-18(23)24-2)12-22-19(14-3-7-16(20)8-4-14)15-5-9-17(21)10-6-15/h3-11,19,22H,12H2,1-2H3/b13-11-.
What are the key properties of methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate?
methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate has a molecular weight of 364.27 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate is sourced from PubChem (CID 58326239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).