[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate

C32H40N2O4 — CID 145288716

IUPAC[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate
SMILESCCC1CCC(/C(=N/OC(=O)CCC2CCCC2)c2ccc3c(c2)C(C)(C)c2cc([N+](=O)[O-])ccc2-3)CC1
InChIInChI=1S/C32H40N2O4/c1-4-21-9-12-23(13-10-21)31(33-38-30(35)18-11-22-7-5-6-8-22)24-14-16-26-27-17-15-25(34(36)37)20-29(27)32(2,3)28(26)19-24/h14-17,19-23H,4-13,18H2,1-3H3/b33-31-
InChIKeyRAZKBLCGXLWPAL-FPODKLOTSA-N
MW516.68 g/mol
LogP8.34
Rot. Bonds8

About [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate

[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate (PubChem CID 145288716) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate
PubChem CID145288716
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate
SMILESCCC1CCC(/C(=N/OC(=O)CCC2CCCC2)c2ccc3c(c2)C(C)(C)c2cc([N+](=O)[O-])ccc2-3)CC1
InChIInChI=1S/C32H40N2O4/c1-4-21-9-12-23(13-10-21)31(33-38-30(35)18-11-22-7-5-6-8-22)24-14-16-26-27-17-15-25(34(36)37)20-29(27)32(2,3)28(26)19-24/h14-17,19-23H,4-13,18H2,1-3H3/b33-31-
InChIKeyRAZKBLCGXLWPAL-FPODKLOTSA-N
XLogP8.34
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate with MolForge

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Related Compounds

[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
(9,9-dimethyl-7-nitrofluoren-2-yl)-(1-hydroxycyclohexyl)methanone
CID 145288709
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
N'-(3-cyclopentylpropanoyl)-4-nitrobenzohydrazide
CID 5418025
1-cyclohexyl-N-[(2-methylpropan-2-yl)oxy]-1-(3-nitrophenyl)methanimine
CID 164987888
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] 3-chloropropanoate;[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] cyclohexanecarboxylate;[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] 2-methoxyacetate;[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] 2-phenylacetate
CID 172930916
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
1-cyclohexylethyl (4Z)-4-(9,9-diethyl-7-nitrofluoren-2-yl)-4-propanoyloxyiminobutanoate;1-cyclohexylethyl (4Z)-4-(9,9-dimethyl-7-nitrofluoren-2-yl)-4-propanoyloxyiminobutanoate;2-cyclohexylpropan-2-yl (4Z)-4-(9,9-diethyl-7-nitrofluoren-2-yl)-4-propanoyloxyiminobutanoate;2-cyclohexylpropan-2-yl (4Z)-4-(9,9-dimethyl-7-nitrofluoren-2-yl)-4-propanoyloxyiminobutanoate;ethyl 3-[(E)-C-(9-methyl-7-nitro-9-propylfluoren-2-yl)-N-propanoyloxycarbonimidoyl]benzoate
CID 172947424

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate?
The IUPAC name of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate (CID 145288716) is [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate.
What is the SMILES notation for [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate?
The canonical SMILES for [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate is CCC1CCC(/C(=N/OC(=O)CCC2CCCC2)c2ccc3c(c2)C(C)(C)c2cc([N+](=O)[O-])ccc2-3)CC1.
What is the InChIKey of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate?
The InChIKey is RAZKBLCGXLWPAL-FPODKLOTSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-4-21-9-12-23(13-10-21)31(33-38-30(35)18-11-22-7-5-6-8-22)24-14-16-26-27-17-15-25(34(36)37)20-29(27)32(2,3)28(26)19-24/h14-17,19-23H,4-13,18H2,1-3H3/b33-31-.
What are the key properties of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate?
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate has a molecular weight of 516.68 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate is sourced from PubChem (CID 145288716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).