[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate

C22H23NO3 — CID 122685051

IUPAC[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
SMILESCCC1(CC)c2ccccc2-c2ccc(C(=O)C(C)=NOC(C)=O)cc21
InChIInChI=1S/C22H23NO3/c1-5-22(6-2)19-10-8-7-9-17(19)18-12-11-16(13-20(18)22)21(25)14(3)23-26-15(4)24/h7-13H,5-6H2,1-4H3
InChIKeyXGPNZGRGJSYIHR-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.89
Rot. Bonds5

About [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate

[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 122685051) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
PubChem CID122685051
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
SMILESCCC1(CC)c2ccccc2-c2ccc(C(=O)C(C)=NOC(C)=O)cc21
InChIInChI=1S/C22H23NO3/c1-5-22(6-2)19-10-8-7-9-17(19)18-12-11-16(13-20(18)22)21(25)14(3)23-26-15(4)24/h7-13H,5-6H2,1-4H3
InChIKeyXGPNZGRGJSYIHR-UHFFFAOYSA-N
XLogP4.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
1-(9,9-diethylfluoren-2-yl)propan-1-one
CID 122485363
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
CID 122485319
[(Z)-[1-oxo-1-[(9Z)-9-propylidenefluoren-2-yl]propan-2-ylidene]amino] acetate
CID 126560419
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
CID 140729147
[(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate
CID 122485360
[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 122485408

Frequently Asked Questions

What is the IUPAC name of [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate (CID 122685051) is [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate is CCC1(CC)c2ccccc2-c2ccc(C(=O)C(C)=NOC(C)=O)cc21.
What is the InChIKey of [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is XGPNZGRGJSYIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-5-22(6-2)19-10-8-7-9-17(19)18-12-11-16(13-20(18)22)21(25)14(3)23-26-15(4)24/h7-13H,5-6H2,1-4H3.
What are the key properties of [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate?
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 349.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 122685051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).