[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate

C31H38N2O4 — CID 122485319

IUPAC[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
SMILESCCC1(CC)c2ccccc2-c2ccc(/C(=N\OC(C)=O)C(/C(C)=N/OC(C)=O)C3CCCCC3)cc21
InChIInChI=1S/C31H38N2O4/c1-6-31(7-2)27-16-12-11-15-25(27)26-18-17-24(19-28(26)31)30(33-37-22(5)35)29(20(3)32-36-21(4)34)23-13-9-8-10-14-23/h11-12,15-19,23,29H,6-10,13-14H2,1-5H3/b32-20+,33-30+
InChIKeyJUTVBLZQDUOSPK-NEFLKXJKSA-N
MW502.66 g/mol
LogP7.18
Rot. Bonds8

About [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate

[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate (PubChem CID 122485319) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
PubChem CID122485319
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
SMILESCCC1(CC)c2ccccc2-c2ccc(/C(=N\OC(C)=O)C(/C(C)=N/OC(C)=O)C3CCCCC3)cc21
InChIInChI=1S/C31H38N2O4/c1-6-31(7-2)27-16-12-11-15-25(27)26-18-17-24(19-28(26)31)30(33-37-22(5)35)29(20(3)32-36-21(4)34)23-13-9-8-10-14-23/h11-12,15-19,23,29H,6-10,13-14H2,1-5H3/b32-20+,33-30+
InChIKeyJUTVBLZQDUOSPK-NEFLKXJKSA-N
XLogP7.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate
CID 122485360
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[(4E)-4-(cyclohexanecarbonyloxyimino)-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485317
2-cyclohexyl-1-(9,9-diethylfluoren-2-yl)ethanone
CID 142732979
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
1-(9,9-diethylfluoren-2-yl)propan-1-one
CID 122485363
[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate
CID 145280987
[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
CID 140729147
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
CID 145288770

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate (CID 122485319) is [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate is CCC1(CC)c2ccccc2-c2ccc(/C(=N\OC(C)=O)C(/C(C)=N/OC(C)=O)C3CCCCC3)cc21.
What is the InChIKey of [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate?
The InChIKey is JUTVBLZQDUOSPK-NEFLKXJKSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-6-31(7-2)27-16-12-11-15-25(27)26-18-17-24(19-28(26)31)30(33-37-22(5)35)29(20(3)32-36-21(4)34)23-13-9-8-10-14-23/h11-12,15-19,23,29H,6-10,13-14H2,1-5H3/b32-20+,33-30+.
What are the key properties of [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate?
[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate has a molecular weight of 502.66 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate is sourced from PubChem (CID 122485319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).