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

C23H25NO3 — CID 177419510

IUPAC[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
SMILESCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C23H25NO3/c1-5-21(24-27-15(4)25)22(26)16-12-13-18-17-10-8-9-11-19(17)23(6-2,7-3)20(18)14-16/h8-14H,5-7H2,1-4H3/b24-21+
InChIKeyVPELIDYASCCTHV-DARPEHSRSA-N
MW363.46 g/mol
LogP5.28
Rot. Bonds6

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

[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 177419510) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
PubChem CID177419510
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
SMILESCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C23H25NO3/c1-5-21(24-27-15(4)25)22(26)16-12-13-18-17-10-8-9-11-19(17)23(6-2,7-3)20(18)14-16/h8-14H,5-7H2,1-4H3/b24-21+
InChIKeyVPELIDYASCCTHV-DARPEHSRSA-N
XLogP5.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.28
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

[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 139554670
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(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-diethylfluoren-2-yl)propan-1-one
CID 122485363
[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453812
[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453811
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134459610
[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
CID 122485319

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate (CID 177419510) is [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate is CC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CC)(CC)c1ccccc1-2.
What is the InChIKey of [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is VPELIDYASCCTHV-DARPEHSRSA-N. The full InChI is InChI=1S/C23H25NO3/c1-5-21(24-27-15(4)25)22(26)16-12-13-18-17-10-8-9-11-19(17)23(6-2,7-3)20(18)14-16/h8-14H,5-7H2,1-4H3/b24-21+.
What are the key properties of [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate?
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 363.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 177419510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).