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

C22H12Cl4N2O3 — CID 2766661

IUPAC[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate
SMILESO=C(ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H12Cl4N2O3/c23-13-6-7-14(17(25)10-13)22(30)31-27-20-15-3-1-2-4-19(15)28(21(20)29)11-12-5-8-16(24)18(26)9-12/h1-10H,11H2
InChIKeyYBTABZOMNHUSGD-UHFFFAOYSA-N
MW494.16 g/mol
LogP6.41
Rot. Bonds4

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

[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate (PubChem CID 2766661) has the molecular formula C22H12Cl4N2O3 and a molecular weight of 494.16 g/mol. Its IUPAC name is [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate
PubChem CID2766661
Molecular FormulaC22H12Cl4N2O3
Molecular Weight494.16 g/mol
Exact Mass491.96
IUPAC Name[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate
SMILESO=C(ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H12Cl4N2O3/c23-13-6-7-14(17(25)10-13)22(30)31-27-20-15-3-1-2-4-19(15)28(21(20)29)11-12-5-8-16(24)18(26)9-12/h1-10H,11H2
InChIKeyYBTABZOMNHUSGD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate (CID 2766661) is [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate is O=C(ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is YBTABZOMNHUSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl4N2O3/c23-13-6-7-14(17(25)10-13)22(30)31-27-20-15-3-1-2-4-19(15)28(21(20)29)11-12-5-8-16(24)18(26)9-12/h1-10H,11H2.
What are the key properties of [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate?
[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-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 [[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 2766661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).