[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate

C17H18FNO2 — CID 3959513

IUPAC[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate
SMILESC=C(C)C1CC=C(C)C(=NOC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO2/c1-11(2)14-5-4-12(3)16(10-14)19-21-17(20)13-6-8-15(18)9-7-13/h4,6-9,14H,1,5,10H2,2-3H3
InChIKeyKIQKDQZFNFKPPD-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.27
Rot. Bonds3

About [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate

[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate (PubChem CID 3959513) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate
PubChem CID3959513
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate
SMILESC=C(C)C1CC=C(C)C(=NOC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO2/c1-11(2)14-5-4-12(3)16(10-14)19-21-17(20)13-6-8-15(18)9-7-13/h4,6-9,14H,1,5,10H2,2-3H3
InChIKeyKIQKDQZFNFKPPD-UHFFFAOYSA-N
XLogP4.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] thiophene-2-carboxylate
CID 134107251
[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] N-phenylcarbamate
CID 42695273
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
CID 8971356
4-[2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
CID 8971361
N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6141737
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
2-(4-methylphenoxy)-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 742959
2-chloro-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 681337
2-methyl-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]furan-3-carboxamide
CID 4990217
2-(2,5-dimethylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 3305379
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate (CID 3959513) is [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate is C=C(C)C1CC=C(C)C(=NOC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate?
The InChIKey is KIQKDQZFNFKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11(2)14-5-4-12(3)16(10-14)19-21-17(20)13-6-8-15(18)9-7-13/h4,6-9,14H,1,5,10H2,2-3H3.
What are the key properties of [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate?
[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate has a molecular weight of 287.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 3959513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).