[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate

C31H39NO3 — CID 145280987

IUPAC[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCCCC1(C(C)CC)c2ccccc2-c2ccc(C(=O)/C(CCC3CCCC3)=N/OC(C)=O)cc21
InChIInChI=1S/C31H39NO3/c1-5-19-31(21(3)6-2)27-14-10-9-13-25(27)26-17-16-24(20-28(26)31)30(34)29(32-35-22(4)33)18-15-23-11-7-8-12-23/h9-10,13-14,16-17,20-21,23H,5-8,11-12,15,18-19H2,1-4H3/b32-29+
InChIKeySMVGCJWNBFBZPV-UUDCSCGESA-N
MW473.66 g/mol
LogP7.87
Rot. Bonds10

About [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 145280987) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate
PubChem CID145280987
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCCCC1(C(C)CC)c2ccccc2-c2ccc(C(=O)/C(CCC3CCCC3)=N/OC(C)=O)cc21
InChIInChI=1S/C31H39NO3/c1-5-19-31(21(3)6-2)27-14-10-9-13-25(27)26-17-16-24(20-28(26)31)30(34)29(32-35-22(4)33)18-15-23-11-7-8-12-23/h9-10,13-14,16-17,20-21,23H,5-8,11-12,15,18-19H2,1-4H3/b32-29+
InChIKeySMVGCJWNBFBZPV-UUDCSCGESA-N
XLogP7.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.87
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'}

Analyze [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
CID 145288770
[(E)-[1-(9H-fluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786879
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
[(E)-[(4Z)-4-acetyloxyimino-3-cyclohexyl-4-(9,9-diethylfluoren-2-yl)butan-2-ylidene]amino] acetate
CID 122485319
[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
CID 162451753
[(E)-[3-cyclohexyl-1-[7-(furan-3-carbonyl)-9,9-dipropylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[[7-(furan-3-carbonyl)-9,9-dipropylfluoren-2-yl]-(2-methylphenyl)methylidene]amino] acetate;[(E)-[2-[7-(furan-3-carbonyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 172966964
[(E)-[1-[8-[(2E)-2-butanoyloxyimino-4-cyclopentylbutanoyl]dibenzothiophen-2-yl]-1-oxobutan-2-ylidene]amino] butanoate
CID 130271917

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate (CID 145280987) is [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate is CCCC1(C(C)CC)c2ccccc2-c2ccc(C(=O)/C(CCC3CCCC3)=N/OC(C)=O)cc21.
What is the InChIKey of [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is SMVGCJWNBFBZPV-UUDCSCGESA-N. The full InChI is InChI=1S/C31H39NO3/c1-5-19-31(21(3)6-2)27-14-10-9-13-25(27)26-17-16-24(20-28(26)31)30(34)29(32-35-22(4)33)18-15-23-11-7-8-12-23/h9-10,13-14,16-17,20-21,23H,5-8,11-12,15,18-19H2,1-4H3/b32-29+.
What are the key properties of [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate?
[(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 473.66 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(9-butan-2-yl-9-propylfluoren-2-yl)-4-cyclopentyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 145280987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).