4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate

C24H15Cl2N3O9-2 — CID 135720583

IUPAC4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
SMILESO=C1OC(C(C(=O)c2ccc(Cl)c(Cl)c2)C([O-])=C(O)Nc2ccc(N([O-])O)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C24H16Cl2N3O9/c25-15-7-5-11(9-16(15)26)20(30)19(22-13-3-1-2-4-14(13)24(33)38-22)21(31)23(32)27-17-8-6-12(28(34)35)10-18(17)29(36)37/h1-10,19,22,27,31-32,34H/q-1/p-1
InChIKeyFIKFHGKTRHPBLK-UHFFFAOYSA-M
MW560.30 g/mol
LogP4.51
Rot. Bonds8

About 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate

4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate (PubChem CID 135720583) has the molecular formula C24H15Cl2N3O9-2 and a molecular weight of 560.30 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
PubChem CID135720583
Molecular FormulaC24H15Cl2N3O9-2
Molecular Weight560.30 g/mol
Exact Mass559.02
IUPAC Name4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
SMILESO=C1OC(C(C(=O)c2ccc(Cl)c(Cl)c2)C([O-])=C(O)Nc2ccc(N([O-])O)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C24H16Cl2N3O9/c25-15-7-5-11(9-16(15)26)20(30)19(22-13-3-1-2-4-14(13)24(33)38-22)21(31)23(32)27-17-8-6-12(28(34)35)10-18(17)29(36)37/h1-10,19,22,27,31-32,34H/q-1/p-1
InChIKeyFIKFHGKTRHPBLK-UHFFFAOYSA-M
XLogP4.51
TPSA188.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.30
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589
(3R)-N-(2,4-dinitrophenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98389925
(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
(E)-N-(2-cyano-4-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6014280
3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21142282
(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92531150
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
4-nitro-N'-[(1R)-3-oxo-1H-2-benzofuran-1-yl]benzohydrazide
CID 5390607
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate (CID 135720583) is 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate is O=C1OC(C(C(=O)c2ccc(Cl)c(Cl)c2)C([O-])=C(O)Nc2ccc(N([O-])O)cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate?
The InChIKey is FIKFHGKTRHPBLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16Cl2N3O9/c25-15-7-5-11(9-16(15)26)20(30)19(22-13-3-1-2-4-14(13)24(33)38-22)21(31)23(32)27-17-8-6-12(28(34)35)10-18(17)29(36)37/h1-10,19,22,27,31-32,34H/q-1/p-1.
What are the key properties of 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate?
4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate has a molecular weight of 560.30 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate is sourced from PubChem (CID 135720583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).