2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate

C22H22N2O5 — CID 7244704

IUPAC2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
SMILESCC(C)COC(=O)/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-16(2)15-29-22(26)20(23-21(25)18-8-4-3-5-9-18)10-6-7-17-11-13-19(14-12-17)24(27)28/h3-14,16H,15H2,1-2H3,(H,23,25)/b7-6+,20-10+
InChIKeyHQSVBHGCBWZTGI-VCPLEAFOSA-N
MW394.43 g/mol
LogP4.12
Rot. Bonds8

About 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate

2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate (PubChem CID 7244704) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Name2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
PubChem CID7244704
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
SMILESCC(C)COC(=O)/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-16(2)15-29-22(26)20(23-21(25)18-8-4-3-5-9-18)10-6-7-17-11-13-19(14-12-17)24(27)28/h3-14,16H,15H2,1-2H3,(H,23,25)/b7-6+,20-10+
InChIKeyHQSVBHGCBWZTGI-VCPLEAFOSA-N
XLogP4.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542
N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 20833660
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
bis(2-methylpropyl) 2-cinnamylidenepropanedioate
CID 3022515
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
CID 2885223
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
[(1E,3E)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]-tri(propan-2-yl)silane
CID 177460480
N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4031329
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate (CID 7244704) is 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate is CC(C)COC(=O)/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate?
The InChIKey is HQSVBHGCBWZTGI-VCPLEAFOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-16(2)15-29-22(26)20(23-21(25)18-8-4-3-5-9-18)10-6-7-17-11-13-19(14-12-17)24(27)28/h3-14,16H,15H2,1-2H3,(H,23,25)/b7-6+,20-10+.
What are the key properties of 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate?
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate has a molecular weight of 394.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 7244704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).