[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate

C17H17NO6 — CID 5396556

IUPAC[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIInChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3/b18-12+
InChIKeyZXKWLZOEJKQYPH-LDADJPATSA-N
MW331.32 g/mol
LogP2.31
Rot. Bonds5

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

[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate (PubChem CID 5396556) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
PubChem CID5396556
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIInChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3/b18-12+
InChIKeyZXKWLZOEJKQYPH-LDADJPATSA-N
XLogP2.31
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.31
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

3,4,5-Trimethoxybenzoic Acid
CID 8357
Methyl 3,4,5-trimethoxybenzoate
CID 15956
Methyl 3,4-Dimethoxybenzoate
CID 16522
Ethyl 3,4,5-Trimethoxybenzoate
CID 231162
Ethyl (3,4,5-trimethoxybenzoyl)acetate
CID 76443
3-(4-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 9905484
1-(3,4,5-Trimethoxyphenyl)-1-propanone
CID 200101
3,3',4,4',5-Pentamethoxybenzophenone
CID 255605
3',4',5'-Trimethoxyacetophenone
CID 14345
(4-Methoxyphenyl)(3,4,5-trimethoxyphenyl)methanone
CID 368149
Baxitozine
CID 6366494
3,3',4,4',5,5'-Hexamethoxybenzoic anhydride
CID 74398

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate (CID 5396556) is [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC.
What is the InChIKey of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The InChIKey is ZXKWLZOEJKQYPH-LDADJPATSA-N. The full InChI is InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3/b18-12+.
What are the key properties of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate has a molecular weight of 331.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5396556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).