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

C15H15BrClFN2O2 — CID 143014691

IUPACmethyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate
SMILESC=C/C(C(=O)OC)=C(Nc1ccc(Br)cc1Cl)\C(F)=C(/C)N
InChIInChI=1S/C15H15BrClFN2O2/c1-4-10(15(21)22-3)14(13(18)8(2)19)20-12-6-5-9(16)7-11(12)17/h4-7,20H,1,19H2,2-3H3/b13-8-,14-10-
InChIKeyURLWRDAPSINVAB-GSPAGQKZSA-N
MW389.65 g/mol
LogP4.29
Rot. Bonds5

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

methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate (PubChem CID 143014691) has the molecular formula C15H15BrClFN2O2 and a molecular weight of 389.65 g/mol. Its IUPAC name is methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate
PubChem CID143014691
Molecular FormulaC15H15BrClFN2O2
Molecular Weight389.65 g/mol
Exact Mass388.00
IUPAC Namemethyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate
SMILESC=C/C(C(=O)OC)=C(Nc1ccc(Br)cc1Cl)\C(F)=C(/C)N
InChIInChI=1S/C15H15BrClFN2O2/c1-4-10(15(21)22-3)14(13(18)8(2)19)20-12-6-5-9(16)7-11(12)17/h4-7,20H,1,19H2,2-3H3/b13-8-,14-10-
InChIKeyURLWRDAPSINVAB-GSPAGQKZSA-N
XLogP4.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.65
LogP ≤ 54.29
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'}

Analyze methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate with MolForge

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Related Compounds

methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate
CID 143014668
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
CID 21161446
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
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
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
1-(4-bromo-2-chlorophenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 1296806

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate (CID 143014691) is methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate is C=C/C(C(=O)OC)=C(Nc1ccc(Br)cc1Cl)\C(F)=C(/C)N.
What is the InChIKey of methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate?
The InChIKey is URLWRDAPSINVAB-GSPAGQKZSA-N. The full InChI is InChI=1S/C15H15BrClFN2O2/c1-4-10(15(21)22-3)14(13(18)8(2)19)20-12-6-5-9(16)7-11(12)17/h4-7,20H,1,19H2,2-3H3/b13-8-,14-10-.
What are the key properties of methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate?
methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate has a molecular weight of 389.65 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-fluorohexa-2,4-dienoate is sourced from PubChem (CID 143014691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).