[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate

C20H12Cl2N2O4 — CID 5228997

IUPAC[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
SMILESO=C(ON=C1C=CC(=NOC(=O)c2cccc(Cl)c2)C=C1)c1cccc(Cl)c1
InChIInChI=1S/C20H12Cl2N2O4/c21-15-5-1-3-13(11-15)19(25)27-23-17-7-9-18(10-8-17)24-28-20(26)14-4-2-6-16(22)12-14/h1-12H/b23-17-,24-18+
InChIKeyPOJYHDBVPQSYNG-QFFDILLMSA-N
MW415.23 g/mol
LogP4.85
Rot. Bonds4

About [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate

[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate (PubChem CID 5228997) has the molecular formula C20H12Cl2N2O4 and a molecular weight of 415.23 g/mol. Its IUPAC name is [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate.

Molecular Properties

Compound Name[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
PubChem CID5228997
Molecular FormulaC20H12Cl2N2O4
Molecular Weight415.23 g/mol
Exact Mass414.02
IUPAC Name[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
SMILESO=C(ON=C1C=CC(=NOC(=O)c2cccc(Cl)c2)C=C1)c1cccc(Cl)c1
InChIInChI=1S/C20H12Cl2N2O4/c21-15-5-1-3-13(11-15)19(25)27-23-17-7-9-18(10-8-17)24-28-20(26)14-4-2-6-16(22)12-14/h1-12H/b23-17-,24-18+
InChIKeyPOJYHDBVPQSYNG-QFFDILLMSA-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] 3-chlorobenzoate
CID 885394
iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 5118774
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 3-chlorobenzoate
CID 1479961

Frequently Asked Questions

What is the IUPAC name of [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate?
The IUPAC name of [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate (CID 5228997) is [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate.
What is the SMILES notation for [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate?
The canonical SMILES for [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate is O=C(ON=C1C=CC(=NOC(=O)c2cccc(Cl)c2)C=C1)c1cccc(Cl)c1.
What is the InChIKey of [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate?
The InChIKey is POJYHDBVPQSYNG-QFFDILLMSA-N. The full InChI is InChI=1S/C20H12Cl2N2O4/c21-15-5-1-3-13(11-15)19(25)27-23-17-7-9-18(10-8-17)24-28-20(26)14-4-2-6-16(22)12-14/h1-12H/b23-17-,24-18+.
What are the key properties of [[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate?
[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-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-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate is sourced from PubChem (CID 5228997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).