4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide

C23H18N4O5 — CID 126006391

IUPAC4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
SMILESO=C(/C=C/c1ccccc1)NNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O5/c28-21(15-10-16-6-2-1-3-7-16)25-26-23(30)19-8-4-5-9-20(19)24-22(29)17-11-13-18(14-12-17)27(31)32/h1-15H,(H,24,29)(H,25,28)(H,26,30)/b15-10+
InChIKeyVTWNVSLKESBDBJ-XNTDXEJSSA-N
MW430.42 g/mol
LogP3.32
Rot. Bonds6

About 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide

4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 126006391) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
PubChem CID126006391
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
SMILESO=C(/C=C/c1ccccc1)NNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O5/c28-21(15-10-16-6-2-1-3-7-16)25-26-23(30)19-8-4-5-9-20(19)24-22(29)17-11-13-18(14-12-17)27(31)32/h1-15H,(H,24,29)(H,25,28)(H,26,30)/b15-10+
InChIKeyVTWNVSLKESBDBJ-XNTDXEJSSA-N
XLogP3.32
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.32
H-Bond Donors ≤ 53
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'}

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Related Compounds

N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenylbenzohydrazide
CID 26253538
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
4-nitro-N'-[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9036377
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314822
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
N-(2-methoxyphenyl)-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 9244896
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
CID 141254855
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide (CID 126006391) is 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide is O=C(/C=C/c1ccccc1)NNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is VTWNVSLKESBDBJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H18N4O5/c28-21(15-10-16-6-2-1-3-7-16)25-26-23(30)19-8-4-5-9-20(19)24-22(29)17-11-13-18(14-12-17)27(31)32/h1-15H,(H,24,29)(H,25,28)(H,26,30)/b15-10+.
What are the key properties of 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 430.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 126006391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).