[(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate

C18H17NO4 — CID 90643726

IUPAC[(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C/C1=CC(=O)C(C(C)C)=CC1=O
InChIInChI=1S/C18H17NO4/c1-11(2)15-9-16(20)13(8-17(15)21)10-19-23-18(22)14-7-5-4-6-12(14)3/h4-11H,1-3H3/b19-10+
InChIKeyKRHMAJOTJVOLBI-VXLYETTFSA-N
MW311.34 g/mol
LogP2.80
Rot. Bonds4

About [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate

[(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate (PubChem CID 90643726) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate.

Molecular Properties

Compound Name[(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate
PubChem CID90643726
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C/C1=CC(=O)C(C(C)C)=CC1=O
InChIInChI=1S/C18H17NO4/c1-11(2)15-9-16(20)13(8-17(15)21)10-19-23-18(22)14-7-5-4-6-12(14)3/h4-11H,1-3H3/b19-10+
InChIKeyKRHMAJOTJVOLBI-VXLYETTFSA-N
XLogP2.80
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate with MolForge

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Related Compounds

benzaldehyde O-benzoyloxime
CID 11206881
Poloxin
CID 9613592
4-Chloro-3-({[(4-methylbenzoyl)oxy]imino}methyl)-1,2-dihydronaphthalene
CID 9668050
Poloxin-2
CID 44188683
1,2-Propanedione, 1-phenyl-, 2-(O-benzoyloxime)
CID 86537
(1E,2E)-3-phenylacrylaldehyde O-benzoyloxime
CID 11521655
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate
CID 89173940
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-fluorobenzoate
CID 89173960
Phthalaldehydic acid, oxime
CID 9602461
3-Pyridinecarboxaldehyde, 1,2,5,6-tetrahydro-1-(benzoyloxy)-, 3-(O-methyloxime), (E)-
CID 9588816
1H-2,3-Benzoxazin-1-one
CID 6454128
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
CID 6311912

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate?
The IUPAC name of [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate (CID 90643726) is [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate.
What is the SMILES notation for [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate?
The canonical SMILES for [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate is Cc1ccccc1C(=O)O/N=C/C1=CC(=O)C(C(C)C)=CC1=O.
What is the InChIKey of [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate?
The InChIKey is KRHMAJOTJVOLBI-VXLYETTFSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11(2)15-9-16(20)13(8-17(15)21)10-19-23-18(22)14-7-5-4-6-12(14)3/h4-11H,1-3H3/b19-10+.
What are the key properties of [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate?
[(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate has a molecular weight of 311.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)methylideneamino] 2-methylbenzoate is sourced from PubChem (CID 90643726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).