[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate

C31H40N2O4 — CID 162451757

IUPAC[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
SMILESCCCCC1(CCCC)c2cc(/C(CCC3CCCC3)=N\OC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C31H40N2O4/c1-4-6-18-31(19-7-5-2)28-20-24(30(32-37-22(3)34)17-12-23-10-8-9-11-23)13-15-26(28)27-16-14-25(33(35)36)21-29(27)31/h13-16,20-21,23H,4-12,17-19H2,1-3H3/b32-30-
InChIKeyYIIUOIFMDJUVOI-GCUVURNUSA-N
MW504.67 g/mol
LogP8.48
Rot. Bonds12

About [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate

[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate (PubChem CID 162451757) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
PubChem CID162451757
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
SMILESCCCCC1(CCCC)c2cc(/C(CCC3CCCC3)=N\OC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C31H40N2O4/c1-4-6-18-31(19-7-5-2)28-20-24(30(32-37-22(3)34)17-12-23-10-8-9-11-23)13-15-26(28)27-16-14-25(33(35)36)21-29(27)31/h13-16,20-21,23H,4-12,17-19H2,1-3H3/b32-30-
InChIKeyYIIUOIFMDJUVOI-GCUVURNUSA-N
XLogP8.48
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 58.48
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'}

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Related Compounds

[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
CID 162451753
[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
CID 145288770
[(E)-[3-cyclohexyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[3-cyclopentyl-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propylidene]amino] acetate;[(E)-[2-[9,9-dipropyl-7-(thiophene-2-carbonyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methylphenyl)-2-(7-nitro-9,9-dipropylfluoren-2-yl)-2-oxoethylidene]amino] acetate
CID 172923527
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012
[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
CID 123664259
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate
CID 145288716
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate?
The IUPAC name of [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate (CID 162451757) is [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate.
What is the SMILES notation for [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate?
The canonical SMILES for [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate is CCCCC1(CCCC)c2cc(/C(CCC3CCCC3)=N\OC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate?
The InChIKey is YIIUOIFMDJUVOI-GCUVURNUSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-4-6-18-31(19-7-5-2)28-20-24(30(32-37-22(3)34)17-12-23-10-8-9-11-23)13-15-26(28)27-16-14-25(33(35)36)21-29(27)31/h13-16,20-21,23H,4-12,17-19H2,1-3H3/b32-30-.
What are the key properties of [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate?
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate has a molecular weight of 504.67 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate is sourced from PubChem (CID 162451757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).