3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide

C29H24N4O3 — CID 123812830

IUPAC3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
SMILESO=C(C=Cc1cccc(C(=O)NN=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)NO
InChIInChI=1S/C29H24N4O3/c34-28(32-36)19-16-22-8-7-9-24(20-22)29(35)31-30-21-23-14-17-27(18-15-23)33(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-21,36H,(H,31,35)(H,32,34)
InChIKeyIAXNCRXCBQJMRX-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.44
Rot. Bonds8

About 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide

3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide (PubChem CID 123812830) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
PubChem CID123812830
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
SMILESO=C(C=Cc1cccc(C(=O)NN=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)NO
InChIInChI=1S/C29H24N4O3/c34-28(32-36)19-16-22-8-7-9-24(20-22)29(35)31-30-21-23-14-17-27(18-15-23)33(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-21,36H,(H,31,35)(H,32,34)
InChIKeyIAXNCRXCBQJMRX-UHFFFAOYSA-N
XLogP5.44
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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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Related Compounds

N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 123841694
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137052218
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(2-phenylmethoxyethylideneamino)benzamide
CID 123484801
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 88862108

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide (CID 123812830) is 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide is O=C(C=Cc1cccc(C(=O)NN=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)NO.
What is the InChIKey of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide?
The InChIKey is IAXNCRXCBQJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c34-28(32-36)19-16-22-8-7-9-24(20-22)29(35)31-30-21-23-14-17-27(18-15-23)33(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-21,36H,(H,31,35)(H,32,34).
What are the key properties of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide?
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide has a molecular weight of 476.54 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 123812830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).