methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate

C19H19BrFNO4 — CID 141457256

IUPACmethyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OCC(O)c2cc(Br)ccc2C)c(N)cc1F
InChIInChI=1S/C19H19BrFNO4/c1-11-3-5-13(20)8-14(11)17(23)10-26-18-7-12(4-6-19(24)25-2)15(21)9-16(18)22/h3-9,17,23H,10,22H2,1-2H3/b6-4+
InChIKeyRXCYCCJYLJNODG-GQCTYLIASA-N
MW424.27 g/mol
LogP3.78
Rot. Bonds6

About methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate

methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate (PubChem CID 141457256) has the molecular formula C19H19BrFNO4 and a molecular weight of 424.27 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate
PubChem CID141457256
Molecular FormulaC19H19BrFNO4
Molecular Weight424.27 g/mol
Exact Mass423.05
IUPAC Namemethyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OCC(O)c2cc(Br)ccc2C)c(N)cc1F
InChIInChI=1S/C19H19BrFNO4/c1-11-3-5-13(20)8-14(11)17(23)10-26-18-7-12(4-6-19(24)25-2)15(21)9-16(18)22/h3-9,17,23H,10,22H2,1-2H3/b6-4+
InChIKeyRXCYCCJYLJNODG-GQCTYLIASA-N
XLogP3.78
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
1-(2-aminophenyl)-2-(4-bromo-2-methylphenoxy)ethanol
CID 63216911
3-(4-amino-2-fluoro-5-methoxyphenyl)prop-2-enoic acid
CID 169460734
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55468965
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
2-(5-bromo-2-fluorophenyl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115784822
methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
CID 169479862
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate (CID 141457256) is methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(OCC(O)c2cc(Br)ccc2C)c(N)cc1F.
What is the InChIKey of methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate?
The InChIKey is RXCYCCJYLJNODG-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19BrFNO4/c1-11-3-5-13(20)8-14(11)17(23)10-26-18-7-12(4-6-19(24)25-2)15(21)9-16(18)22/h3-9,17,23H,10,22H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate?
methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate has a molecular weight of 424.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 141457256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).