5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene

C18H22BrNO4 — CID 142865861

IUPAC5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
SMILESC#C/C=C/C(=O)Nc1ccc(Br)cc1C(=O)O.C=CCOC.CC
InChIInChI=1S/C12H8BrNO3.C4H8O.C2H6/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17;1-3-4-5-2;1-2/h1,3-7H,(H,14,15)(H,16,17);3H,1,4H2,2H3;1-2H3/b4-3+;;
InChIKeyXBCVGVUNNYXSTL-CZEFNJPISA-N
MW396.28 g/mol
LogP4.12
Rot. Bonds5

About 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene

5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene (PubChem CID 142865861) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene.

Molecular Properties

Compound Name5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
PubChem CID142865861
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
SMILESC#C/C=C/C(=O)Nc1ccc(Br)cc1C(=O)O.C=CCOC.CC
InChIInChI=1S/C12H8BrNO3.C4H8O.C2H6/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17;1-3-4-5-2;1-2/h1,3-7H,(H,14,15)(H,16,17);3H,1,4H2,2H3;1-2H3/b4-3+;;
InChIKeyXBCVGVUNNYXSTL-CZEFNJPISA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
CID 84552067
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
CID 6058220
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid
CID 142865663
5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048226
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene?
The IUPAC name of 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene (CID 142865861) is 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene.
What is the SMILES notation for 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene?
The canonical SMILES for 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene is C#C/C=C/C(=O)Nc1ccc(Br)cc1C(=O)O.C=CCOC.CC.
What is the InChIKey of 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene?
The InChIKey is XBCVGVUNNYXSTL-CZEFNJPISA-N. The full InChI is InChI=1S/C12H8BrNO3.C4H8O.C2H6/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17;1-3-4-5-2;1-2/h1,3-7H,(H,14,15)(H,16,17);3H,1,4H2,2H3;1-2H3/b4-3+;;.
What are the key properties of 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene?
5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene has a molecular weight of 396.28 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene is sourced from PubChem (CID 142865861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).