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

C14H10FNO3 — CID 6160784

IUPAC[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate
SMILESCC1=C/C(=N/OC(=O)c2ccc(F)cc2)C=CC1=O
InChIInChI=1S/C14H10FNO3/c1-9-8-12(6-7-13(9)17)16-19-14(18)10-2-4-11(15)5-3-10/h2-8H,1H3/b16-12+
InChIKeyFKDWKGVOYBSRKS-FOWTUZBSSA-N
MW259.24 g/mol
LogP2.42
Rot. Bonds2

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

[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate (PubChem CID 6160784) has the molecular formula C14H10FNO3 and a molecular weight of 259.24 g/mol. Its IUPAC name is [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate
PubChem CID6160784
Molecular FormulaC14H10FNO3
Molecular Weight259.24 g/mol
Exact Mass259.06
IUPAC Name[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate
SMILESCC1=C/C(=N/OC(=O)c2ccc(F)cc2)C=CC1=O
InChIInChI=1S/C14H10FNO3/c1-9-8-12(6-7-13(9)17)16-19-14(18)10-2-4-11(15)5-3-10/h2-8H,1H3/b16-12+
InChIKeyFKDWKGVOYBSRKS-FOWTUZBSSA-N
XLogP2.42
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.42
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)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate (CID 6160784) is [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate is CC1=C/C(=N/OC(=O)c2ccc(F)cc2)C=CC1=O.
What is the InChIKey of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate?
The InChIKey is FKDWKGVOYBSRKS-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H10FNO3/c1-9-8-12(6-7-13(9)17)16-19-14(18)10-2-4-11(15)5-3-10/h2-8H,1H3/b16-12+.
What are the key properties of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate?
[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate has a molecular weight of 259.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 6160784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).