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

C17H16FNO3 — CID 89173940

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c1-10(2)14-9-15(11(3)7-16(14)20)19-22-17(21)12-5-4-6-13(18)8-12/h4-10H,1-3H3/b19-15+
InChIKeySWZIDWLIDIPZRG-XDJHFCHBSA-N
MW301.32 g/mol
LogP3.45
Rot. Bonds3

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

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate (PubChem CID 89173940) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate
PubChem CID89173940
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc(F)c1
InChIInChI=1S/C17H16FNO3/c1-10(2)14-9-15(11(3)7-16(14)20)19-22-17(21)12-5-4-6-13(18)8-12/h4-10H,1-3H3/b19-15+
InChIKeySWZIDWLIDIPZRG-XDJHFCHBSA-N
XLogP3.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate (CID 89173940) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate is CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc(F)c1.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate?
The InChIKey is SWZIDWLIDIPZRG-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-10(2)14-9-15(11(3)7-16(14)20)19-22-17(21)12-5-4-6-13(18)8-12/h4-10H,1-3H3/b19-15+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate has a molecular weight of 301.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluorobenzoate is sourced from PubChem (CID 89173940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).