[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate

C22H27NO6 — CID 5244989

IUPAC[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)ON=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc(OC)c1OC
InChIInChI=1S/C22H27NO6/c1-12(2)16-10-15(11-17(13(3)4)20(16)24)23-29-22(25)14-8-18(26-5)21(28-7)19(9-14)27-6/h8-13H,1-7H3
InChIKeyPRUHYFISNQCSEO-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.97
Rot. Bonds7

About [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate

[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate (PubChem CID 5244989) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate
PubChem CID5244989
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)ON=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc(OC)c1OC
InChIInChI=1S/C22H27NO6/c1-12(2)16-10-15(11-17(13(3)4)20(16)24)23-29-22(25)14-8-18(26-5)21(28-7)19(9-14)27-6/h8-13H,1-7H3
InChIKeyPRUHYFISNQCSEO-UHFFFAOYSA-N
XLogP3.97
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.97
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

[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 6395008
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate
CID 5244981
[(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
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215

Frequently Asked Questions

What is the IUPAC name of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate (CID 5244989) is [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)ON=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc(OC)c1OC.
What is the InChIKey of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate?
The InChIKey is PRUHYFISNQCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(2)16-10-15(11-17(13(3)4)20(16)24)23-29-22(25)14-8-18(26-5)21(28-7)19(9-14)27-6/h8-13H,1-7H3.
What are the key properties of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate?
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5244989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).