[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

C25H19N3O6 — CID 126035920

IUPAC[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1OC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N3O6/c29-23(26-27-25(31)20-11-14-21(15-12-20)28(32)33)16-13-19-8-4-5-9-22(19)34-24(30)17-10-18-6-2-1-3-7-18/h1-17H,(H,26,29)(H,27,31)/b16-13+,17-10+
InChIKeyBCQUUBASIGRSBI-DQKQXWASSA-N
MW457.44 g/mol
LogP3.69
Rot. Bonds7

About [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126035920) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID126035920
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1OC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N3O6/c29-23(26-27-25(31)20-11-14-21(15-12-20)28(32)33)16-13-19-8-4-5-9-22(19)34-24(30)17-10-18-6-2-1-3-7-18/h1-17H,(H,26,29)(H,27,31)/b16-13+,17-10+
InChIKeyBCQUUBASIGRSBI-DQKQXWASSA-N
XLogP3.69
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126040700
[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126040445
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenylbenzohydrazide
CID 26253538
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 126045581
N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314775
4-nitro-N'-[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9036377
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391
[2-[(E)-3-[2-(naphthalene-1-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126043197
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314822

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126035920) is [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1OC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is BCQUUBASIGRSBI-DQKQXWASSA-N. The full InChI is InChI=1S/C25H19N3O6/c29-23(26-27-25(31)20-11-14-21(15-12-20)28(32)33)16-13-19-8-4-5-9-22(19)34-24(30)17-10-18-6-2-1-3-7-18/h1-17H,(H,26,29)(H,27,31)/b16-13+,17-10+.
What are the key properties of [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 457.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126035920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).