N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C21H16ClN3O4 — CID 123326584

IUPACN-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(C=Cc1cccc(C(=O)NN=Cc2ccc(-c3cccc(Cl)c3)o2)c1)NO
InChIInChI=1S/C21H16ClN3O4/c22-17-6-2-4-15(12-17)19-9-8-18(29-19)13-23-24-21(27)16-5-1-3-14(11-16)7-10-20(26)25-28/h1-13,28H,(H,24,27)(H,25,26)
InChIKeyFALZFPNOFOLZOL-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.88
Rot. Bonds6

About N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 123326584) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID123326584
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC NameN-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(C=Cc1cccc(C(=O)NN=Cc2ccc(-c3cccc(Cl)c3)o2)c1)NO
InChIInChI=1S/C21H16ClN3O4/c22-17-6-2-4-15(12-17)19-9-8-18(29-19)13-23-24-21(27)16-5-1-3-14(11-16)7-10-20(26)25-28/h1-13,28H,(H,24,27)(H,25,26)
InChIKeyFALZFPNOFOLZOL-UHFFFAOYSA-N
XLogP3.88
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.88
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

(E)-3-[4-[2-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]acetyl]phenyl]-N-hydroxyprop-2-enamide
CID 158513678
N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88862148
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 947541
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 123841694
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5404639
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 123326584) is N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is O=C(C=Cc1cccc(C(=O)NN=Cc2ccc(-c3cccc(Cl)c3)o2)c1)NO.
What is the InChIKey of N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is FALZFPNOFOLZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-17-6-2-4-15(12-17)19-9-8-18(29-19)13-23-24-21(27)16-5-1-3-14(11-16)7-10-20(26)25-28/h1-13,28H,(H,24,27)(H,25,26).
What are the key properties of N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 409.83 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 123326584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).