acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane

C20H30BrNO3 — CID 143322640

IUPACacetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane
SMILESC#C.C/C=C/CN(C)C(=O)c1cc(Br)c(O)cc1O.C/C=C\C.CC
InChIInChI=1S/C12H14BrNO3.C4H8.C2H6.C2H2/c1-3-4-5-14(2)12(17)8-6-9(13)11(16)7-10(8)15;1-3-4-2;2*1-2/h3-4,6-7,15-16H,5H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H/b4-3+;4-3-;;
InChIKeySMZRVHUFWLEPDQ-SKKUODCZSA-N
MW412.37 g/mol
LogP5.37
Rot. Bonds3

About acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane

acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane (PubChem CID 143322640) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane.

Molecular Properties

Compound Nameacetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane
PubChem CID143322640
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Nameacetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane
SMILESC#C.C/C=C/CN(C)C(=O)c1cc(Br)c(O)cc1O.C/C=C\C.CC
InChIInChI=1S/C12H14BrNO3.C4H8.C2H6.C2H2/c1-3-4-5-14(2)12(17)8-6-9(13)11(16)7-10(8)15;1-3-4-2;2*1-2/h3-4,6-7,15-16H,5H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H/b4-3+;4-3-;;
InChIKeySMZRVHUFWLEPDQ-SKKUODCZSA-N
XLogP5.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-5-hydroxy-N,N-dimethylbenzamide
CID 154676898
2,4-dihydroxy-N-methyl-N-[(Z)-2-methylidenehex-3-enyl]-5-propan-2-ylbenzamide
CID 155064659
5-bromo-N-(2-chloroethyl)-2-hydroxy-N-methylbenzamide
CID 107730306
N-(2-bromoethyl)-2-hydroxy-5-iodo-N-methylbenzamide
CID 107732592
N-(2-bromoethyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 115299557
4-bromo-N-[3-(dimethylamino)propyl]-2-hydroxy-N-methylbenzamide
CID 55228118
N-(2-amino-2-sulfanylideneethyl)-2,4-dibromo-N-methylbenzamide
CID 107938956
N-(3-aminopropyl)-5-bromo-2-hydroxy-N-methylbenzamide
CID 104872346
4-bromo-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103722401
2-hydroxy-N-(2-hydroxyethyl)-N,5-dimethylbenzamide
CID 60652527
3-bromo-2-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 106547679
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045

Frequently Asked Questions

What is the IUPAC name of acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane?
The IUPAC name of acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane (CID 143322640) is acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane.
What is the SMILES notation for acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane?
The canonical SMILES for acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane is C#C.C/C=C/CN(C)C(=O)c1cc(Br)c(O)cc1O.C/C=C\C.CC.
What is the InChIKey of acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane?
The InChIKey is SMZRVHUFWLEPDQ-SKKUODCZSA-N. The full InChI is InChI=1S/C12H14BrNO3.C4H8.C2H6.C2H2/c1-3-4-5-14(2)12(17)8-6-9(13)11(16)7-10(8)15;1-3-4-2;2*1-2/h3-4,6-7,15-16H,5H2,1-2H3;3-4H,1-2H3;1-2H3;1-2H/b4-3+;4-3-;;.
What are the key properties of acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane?
acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane has a molecular weight of 412.37 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-bromo-N-[(E)-but-2-enyl]-2,4-dihydroxy-N-methylbenzamide;(Z)-but-2-ene;ethane is sourced from PubChem (CID 143322640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).