(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

C15H15Br2NO4 — CID 6209763

IUPAC(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1c(Br)cc(/C=C(/NC(C)=O)C(=O)O)cc1Br
InChIInChI=1S/C15H15Br2NO4/c1-8(2)7-22-14-11(16)4-10(5-12(14)17)6-13(15(20)21)18-9(3)19/h4-6H,1,7H2,2-3H3,(H,18,19)(H,20,21)/b13-6+
InChIKeyOTENZJODTQFEGM-AWNIVKPZSA-N
MW433.10 g/mol
LogP3.73
Rot. Bonds6

About (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 6209763) has the molecular formula C15H15Br2NO4 and a molecular weight of 433.10 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID6209763
Molecular FormulaC15H15Br2NO4
Molecular Weight433.10 g/mol
Exact Mass430.94
IUPAC Name(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1c(Br)cc(/C=C(/NC(C)=O)C(=O)O)cc1Br
InChIInChI=1S/C15H15Br2NO4/c1-8(2)7-22-14-11(16)4-10(5-12(14)17)6-13(15(20)21)18-9(3)19/h4-6H,1,7H2,2-3H3,(H,18,19)(H,20,21)/b13-6+
InChIKeyOTENZJODTQFEGM-AWNIVKPZSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.10
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6388664
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 4768369
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768072
(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (CID 6209763) is (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is C=C(C)COc1c(Br)cc(/C=C(/NC(C)=O)C(=O)O)cc1Br.
What is the InChIKey of (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is OTENZJODTQFEGM-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H15Br2NO4/c1-8(2)7-22-14-11(16)4-10(5-12(14)17)6-13(15(20)21)18-9(3)19/h4-6H,1,7H2,2-3H3,(H,18,19)(H,20,21)/b13-6+.
What are the key properties of (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 433.10 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).