methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate

C16H18BrClN2O2 — CID 143014668

IUPACmethyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate
SMILESC=C/C(C(=O)OC)=C(Nc1ccc(Br)cc1Cl)\C(C)=C(/C)N
InChIInChI=1S/C16H18BrClN2O2/c1-5-12(16(21)22-4)15(9(2)10(3)19)20-14-7-6-11(17)8-13(14)18/h5-8,20H,1,19H2,2-4H3/b10-9+,15-12-
InChIKeyAFZHWEVZCQKARL-ADCBRGLKSA-N
MW385.69 g/mol
LogP4.38
Rot. Bonds5

About methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate

methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate (PubChem CID 143014668) has the molecular formula C16H18BrClN2O2 and a molecular weight of 385.69 g/mol. Its IUPAC name is methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate
PubChem CID143014668
Molecular FormulaC16H18BrClN2O2
Molecular Weight385.69 g/mol
Exact Mass384.02
IUPAC Namemethyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate
SMILESC=C/C(C(=O)OC)=C(Nc1ccc(Br)cc1Cl)\C(C)=C(/C)N
InChIInChI=1S/C16H18BrClN2O2/c1-5-12(16(21)22-4)15(9(2)10(3)19)20-14-7-6-11(17)8-13(14)18/h5-8,20H,1,19H2,2-4H3/b10-9+,15-12-
InChIKeyAFZHWEVZCQKARL-ADCBRGLKSA-N
XLogP4.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate
CID 143014691
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
(4-bromo-2-chlorophenyl)urea
CID 60759349
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
1-(4-bromo-2-chlorophenyl)-3-methylurea
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CID 26239580
3-amino-N-(4-bromo-2-chlorophenyl)-3-methylbutanamide
CID 64684964
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
1-(4-bromo-2-chlorophenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 1296806
4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992025
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate (CID 143014668) is methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate is C=C/C(C(=O)OC)=C(Nc1ccc(Br)cc1Cl)\C(C)=C(/C)N.
What is the InChIKey of methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate?
The InChIKey is AFZHWEVZCQKARL-ADCBRGLKSA-N. The full InChI is InChI=1S/C16H18BrClN2O2/c1-5-12(16(21)22-4)15(9(2)10(3)19)20-14-7-6-11(17)8-13(14)18/h5-8,20H,1,19H2,2-4H3/b10-9+,15-12-.
What are the key properties of methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate?
methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate has a molecular weight of 385.69 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 143014668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).