[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate

C23H20N2O7 — CID 5120394

IUPAC[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3)C=C2)cc(OC)c1OC
InChIInChI=1S/C23H20N2O7/c1-28-19-13-16(14-20(29-2)21(19)30-3)23(27)32-25-18-11-9-17(10-12-18)24-31-22(26)15-7-5-4-6-8-15/h4-14H,1-3H3/b24-17-,25-18+
InChIKeyNOJMVDHCMSDABF-KGOJTIBSSA-N
MW436.42 g/mol
LogP3.56
Rot. Bonds7

About [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate

[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate (PubChem CID 5120394) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
PubChem CID5120394
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3)C=C2)cc(OC)c1OC
InChIInChI=1S/C23H20N2O7/c1-28-19-13-16(14-20(29-2)21(19)30-3)23(27)32-25-18-11-9-17(10-12-18)24-31-22(26)15-7-5-4-6-8-15/h4-14H,1-3H3/b24-17-,25-18+
InChIKeyNOJMVDHCMSDABF-KGOJTIBSSA-N
XLogP3.56
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate
CID 5244989
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6017615
[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6522386
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
CID 5228997
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
[(Z)-1-(furan-2-yl)ethylideneamino] 3,4,5-trimethoxybenzoate
CID 5454853

Frequently Asked Questions

What is the IUPAC name of [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate (CID 5120394) is [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3)C=C2)cc(OC)c1OC.
What is the InChIKey of [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The InChIKey is NOJMVDHCMSDABF-KGOJTIBSSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-28-19-13-16(14-20(29-2)21(19)30-3)23(27)32-25-18-11-9-17(10-12-18)24-31-22(26)15-7-5-4-6-8-15/h4-14H,1-3H3/b24-17-,25-18+.
What are the key properties of [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate has a molecular weight of 436.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5120394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).