N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide

C17H13Br2NO3 — CID 78787133

IUPACN-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C17H13Br2NO3/c1-10(21)20-13-4-2-3-12(9-13)16(22)6-5-11-7-14(18)17(23)15(19)8-11/h2-9,23H,1H3,(H,20,21)/b6-5+
InChIKeyPERMJLITDIZKKT-AATRIKPKSA-N
MW439.10 g/mol
LogP4.77
Rot. Bonds4

About N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide

N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 78787133) has the molecular formula C17H13Br2NO3 and a molecular weight of 439.10 g/mol. Its IUPAC name is N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID78787133
Molecular FormulaC17H13Br2NO3
Molecular Weight439.10 g/mol
Exact Mass436.93
IUPAC NameN-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C17H13Br2NO3/c1-10(21)20-13-4-2-3-12(9-13)16(22)6-5-11-7-14(18)17(23)15(19)8-11/h2-9,23H,1H3,(H,20,21)/b6-5+
InChIKeyPERMJLITDIZKKT-AATRIKPKSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.10
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
N-[3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858788
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191
N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858924
3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269
N-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858757
N-[3-[(E)-3-(3-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858974
2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
CID 2832522
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 78787133) is N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c1.
What is the InChIKey of N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is PERMJLITDIZKKT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13Br2NO3/c1-10(21)20-13-4-2-3-12(9-13)16(22)6-5-11-7-14(18)17(23)15(19)8-11/h2-9,23H,1H3,(H,20,21)/b6-5+.
What are the key properties of N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 439.10 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 78787133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).