[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate

C20H16N2O4 — CID 54278652

IUPAC[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate
SMILESO=C(ON=C1C=CC(=NOOCc2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C20H16N2O4/c23-20(17-9-5-2-6-10-17)25-21-18-11-13-19(14-12-18)22-26-24-15-16-7-3-1-4-8-16/h1-14H,15H2/b21-18-,22-19+
InChIKeyRPFKVERNZQQKFT-JXDXAWHESA-N
MW348.36 g/mol
LogP3.83
Rot. Bonds6

About [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate

[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate (PubChem CID 54278652) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate
PubChem CID54278652
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate
SMILESO=C(ON=C1C=CC(=NOOCc2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C20H16N2O4/c23-20(17-9-5-2-6-10-17)25-21-18-11-13-19(14-12-18)22-26-24-15-16-7-3-1-4-8-16/h1-14H,15H2/b21-18-,22-19+
InChIKeyRPFKVERNZQQKFT-JXDXAWHESA-N
XLogP3.83
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
benzyl benzoate
CID 2345
1-phenylmethoxyethyl benzoate
CID 147024135
[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
CID 5228997
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
CID 5120579
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate
CID 885394
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
CID 5229486
benzyl 4-bromobenzoate
CID 603177
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl acetate;benzyl benzoate
CID 158805672
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996

Frequently Asked Questions

What is the IUPAC name of [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The IUPAC name of [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate (CID 54278652) is [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate.
What is the SMILES notation for [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The canonical SMILES for [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate is O=C(ON=C1C=CC(=NOOCc2ccccc2)C=C1)c1ccccc1.
What is the InChIKey of [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The InChIKey is RPFKVERNZQQKFT-JXDXAWHESA-N. The full InChI is InChI=1S/C20H16N2O4/c23-20(17-9-5-2-6-10-17)25-21-18-11-13-19(14-12-18)22-26-24-15-16-7-3-1-4-8-16/h1-14H,15H2/b21-18-,22-19+.
What are the key properties of [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate has a molecular weight of 348.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate is sourced from PubChem (CID 54278652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).