[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate

C26H23Cl2NO3 — CID 2803523

IUPAC[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate
SMILESCc1c(C)c(C)c(C(=O)C(=NOC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)c(C)c1C
InChIInChI=1S/C26H23Cl2NO3/c1-14-15(2)17(4)23(18(5)16(14)3)25(30)24(19-9-7-6-8-10-19)29-32-26(31)20-11-12-21(27)22(28)13-20/h6-13H,1-5H3
InChIKeyXNTKORIQOMBWKI-UHFFFAOYSA-N
MW468.38 g/mol
LogP6.98
Rot. Bonds5

About [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate

[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate (PubChem CID 2803523) has the molecular formula C26H23Cl2NO3 and a molecular weight of 468.38 g/mol. Its IUPAC name is [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate
PubChem CID2803523
Molecular FormulaC26H23Cl2NO3
Molecular Weight468.38 g/mol
Exact Mass467.11
IUPAC Name[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate
SMILESCc1c(C)c(C)c(C(=O)C(=NOC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)c(C)c1C
InChIInChI=1S/C26H23Cl2NO3/c1-14-15(2)17(4)23(18(5)16(14)3)25(30)24(19-9-7-6-8-10-19)29-32-26(31)20-11-12-21(27)22(28)13-20/h6-13H,1-5H3
InChIKeyXNTKORIQOMBWKI-UHFFFAOYSA-N
XLogP6.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate with MolForge

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Related Compounds

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CID 5524658
10-[(4-Chlorophenyl)methoxyimino]anthracen-9-one
CID 46855469
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 9583120
4-(4-chlorophenyl)-1H-2,3-benzoxazin-1-one
CID 327658
Ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 595962
ethyl 3-[[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 5373864
methyl 3-[[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 5715899
3-chlorobenzoic acid (3,4-dihydro-2H-naphthalen-1-ylideneamino) ester
CID 1482817
[(Z)-[(2E)-2-benzylidenecyclopentylidene]amino] 3,4-dichlorobenzoate
CID 5930671
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 3,4-dichlorobenzoate
CID 5935456
[1-(3,4-Difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 2799898
[Bis(4-fluorophenyl)methylideneamino] 3,4-dichlorobenzoate
CID 2800148

Frequently Asked Questions

What is the IUPAC name of [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate?
The IUPAC name of [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate (CID 2803523) is [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate.
What is the SMILES notation for [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate?
The canonical SMILES for [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate is Cc1c(C)c(C)c(C(=O)C(=NOC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)c(C)c1C.
What is the InChIKey of [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate?
The InChIKey is XNTKORIQOMBWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO3/c1-14-15(2)17(4)23(18(5)16(14)3)25(30)24(19-9-7-6-8-10-19)29-32-26(31)20-11-12-21(27)22(28)13-20/h6-13H,1-5H3.
What are the key properties of [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate?
[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate has a molecular weight of 468.38 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate is sourced from PubChem (CID 2803523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).