[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate

C20H23NO6 — CID 6395008

IUPAC[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2/C=C(C(C)C)C(=O)C=C2C)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-11(2)14-10-15(12(3)7-16(14)22)21-27-20(23)13-8-17(24-4)19(26-6)18(9-13)25-5/h7-11H,1-6H3/b21-15-
InChIKeyWWCUSHNNWBOEBD-QNGOZBTKSA-N
MW373.41 g/mol
LogP3.34
Rot. Bonds6

About [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate

[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate (PubChem CID 6395008) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
PubChem CID6395008
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2/C=C(C(C)C)C(=O)C=C2C)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-11(2)14-10-15(12(3)7-16(14)22)21-27-20(23)13-8-17(24-4)19(26-6)18(9-13)25-5/h7-11H,1-6H3/b21-15-
InChIKeyWWCUSHNNWBOEBD-QNGOZBTKSA-N
XLogP3.34
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate
CID 74945293
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate (CID 6395008) is [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O/N=C2/C=C(C(C)C)C(=O)C=C2C)cc(OC)c1OC.
What is the InChIKey of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The InChIKey is WWCUSHNNWBOEBD-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H23NO6/c1-11(2)14-10-15(12(3)7-16(14)22)21-27-20(23)13-8-17(24-4)19(26-6)18(9-13)25-5/h7-11H,1-6H3/b21-15-.
What are the key properties of [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate has a molecular weight of 373.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6395008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).