[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate

C22H12Cl4N2O3 — CID 6165319

IUPAC[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate
SMILESO=C(O/N=C1/C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H12Cl4N2O3/c23-13-9-8-12(17(26)10-13)11-28-18-7-2-1-4-14(18)20(21(28)29)27-31-22(30)19-15(24)5-3-6-16(19)25/h1-10H,11H2/b27-20+
InChIKeyQVUWKGRGRUSZQE-NHFJDJAPSA-N
MW494.16 g/mol
LogP6.41
Rot. Bonds4

About [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate

[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate (PubChem CID 6165319) has the molecular formula C22H12Cl4N2O3 and a molecular weight of 494.16 g/mol. Its IUPAC name is [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate
PubChem CID6165319
Molecular FormulaC22H12Cl4N2O3
Molecular Weight494.16 g/mol
Exact Mass491.96
IUPAC Name[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate
SMILESO=C(O/N=C1/C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H12Cl4N2O3/c23-13-9-8-12(17(26)10-13)11-28-18-7-2-1-4-14(18)20(21(28)29)27-31-22(30)19-15(24)5-3-6-16(19)25/h1-10H,11H2/b27-20+
InChIKeyQVUWKGRGRUSZQE-NHFJDJAPSA-N
XLogP6.41
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.16
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate
CID 2766661
[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
CID 1486904
[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate
CID 7033401
[[5-chloro-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
CID 1483676
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
[(2-oxo-1-phenylindol-3-ylidene)amino] 4-chlorobenzoate
CID 1488571
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444535
[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate
CID 2766842
3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 102668644
1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
CID 68584099
ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate
CID 3702178
1-[(2-fluorophenyl)methyl]-3-methyliminoindol-2-one
CID 142023691

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate?
The IUPAC name of [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate (CID 6165319) is [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate.
What is the SMILES notation for [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate?
The canonical SMILES for [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate is O=C(O/N=C1/C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21)c1c(Cl)cccc1Cl.
What is the InChIKey of [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate?
The InChIKey is QVUWKGRGRUSZQE-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H12Cl4N2O3/c23-13-9-8-12(17(26)10-13)11-28-18-7-2-1-4-14(18)20(21(28)29)27-31-22(30)19-15(24)5-3-6-16(19)25/h1-10H,11H2/b27-20+.
What are the key properties of [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate?
[(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate has a molecular weight of 494.16 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,6-dichlorobenzoate is sourced from PubChem (CID 6165319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).