[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate

C20H12Cl2N2O4 — CID 5120586

IUPAC[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
SMILESO=C(ON=C1C=CC(=NOC(=O)c2ccccc2Cl)C=C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N2O4/c21-14-7-5-13(6-8-14)19(25)27-23-15-9-11-16(12-10-15)24-28-20(26)17-3-1-2-4-18(17)22/h1-12H/b23-15-,24-16+
InChIKeyJJFRROVFSOSTAM-REPVBDINSA-N
MW415.23 g/mol
LogP4.85
Rot. Bonds4

About [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate

[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate (PubChem CID 5120586) has the molecular formula C20H12Cl2N2O4 and a molecular weight of 415.23 g/mol. Its IUPAC name is [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
PubChem CID5120586
Molecular FormulaC20H12Cl2N2O4
Molecular Weight415.23 g/mol
Exact Mass414.02
IUPAC Name[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
SMILESO=C(ON=C1C=CC(=NOC(=O)c2ccccc2Cl)C=C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N2O4/c21-14-7-5-13(6-8-14)19(25)27-23-15-9-11-16(12-10-15)24-28-20(26)17-3-1-2-4-18(17)22/h1-12H/b23-15-,24-16+
InChIKeyJJFRROVFSOSTAM-REPVBDINSA-N
XLogP4.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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'}

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Related Compounds

[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 885328
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
CID 5120579
[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
CID 5228997
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 5209471
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate
CID 885394
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 4-chlorobenzoate
CID 135520583
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 710882
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-chlorobenzoate
CID 9067593
(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate
CID 4210532
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644

Frequently Asked Questions

What is the IUPAC name of [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate?
The IUPAC name of [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate (CID 5120586) is [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate is O=C(ON=C1C=CC(=NOC(=O)c2ccccc2Cl)C=C1)c1ccc(Cl)cc1.
What is the InChIKey of [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate?
The InChIKey is JJFRROVFSOSTAM-REPVBDINSA-N. The full InChI is InChI=1S/C20H12Cl2N2O4/c21-14-7-5-13(6-8-14)19(25)27-23-15-9-11-16(12-10-15)24-28-20(26)17-3-1-2-4-18(17)22/h1-12H/b23-15-,24-16+.
What are the key properties of [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate?
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate has a molecular weight of 415.23 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 5120586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).