(4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

C22H23N3O5 — CID 46496062

IUPAC(4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\CCC(=O)O)c1ccccc1
InChIInChI=1S/C22H23N3O5/c1-30-19-10-6-5-9-17(19)11-13-20(26)23-15-21(27)25-24-18(12-14-22(28)29)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,23,26)(H,25,27)(H,28,29)/b13-11+,24-18+
InChIKeyDHWQSPVBCOYTBC-ZCGIQVJUSA-N
MW409.44 g/mol
LogP2.21
Rot. Bonds10

About (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

(4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 46496062) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
PubChem CID46496062
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\CCC(=O)O)c1ccccc1
InChIInChI=1S/C22H23N3O5/c1-30-19-10-6-5-9-17(19)11-13-20(26)23-15-21(27)25-24-18(12-14-22(28)29)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,23,26)(H,25,27)(H,28,29)/b13-11+,24-18+
InChIKeyDHWQSPVBCOYTBC-ZCGIQVJUSA-N
XLogP2.21
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (CID 46496062) is (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\CCC(=O)O)c1ccccc1.
What is the InChIKey of (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is DHWQSPVBCOYTBC-ZCGIQVJUSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-30-19-10-6-5-9-17(19)11-13-20(26)23-15-21(27)25-24-18(12-14-22(28)29)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,23,26)(H,25,27)(H,28,29)/b13-11+,24-18+.
What are the key properties of (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
(4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 46496062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).