[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate

C27H32N2O4 — CID 164786888

IUPAC[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\c1ccc2c(c1)C(CC)(CC)c1cc([N+](=O)[O-])ccc1-2)C1CCCC1
InChIInChI=1S/C27H32N2O4/c1-4-9-25(30)33-28-26(18-10-7-8-11-18)19-12-14-21-22-15-13-20(29(31)32)17-24(22)27(5-2,6-3)23(21)16-19/h12-18H,4-11H2,1-3H3/b28-26-
InChIKeyDPANUGLUSLYDMF-SGEDCAFJSA-N
MW448.56 g/mol
LogP6.92
Rot. Bonds8

About [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate

[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate (PubChem CID 164786888) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate.

Molecular Properties

Compound Name[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
PubChem CID164786888
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\c1ccc2c(c1)C(CC)(CC)c1cc([N+](=O)[O-])ccc1-2)C1CCCC1
InChIInChI=1S/C27H32N2O4/c1-4-9-25(30)33-28-26(18-10-7-8-11-18)19-12-14-21-22-15-13-20(29(31)32)17-24(22)27(5-2,6-3)23(21)16-19/h12-18H,4-11H2,1-3H3/b28-26-
InChIKeyDPANUGLUSLYDMF-SGEDCAFJSA-N
XLogP6.92
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate?
The IUPAC name of [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate (CID 164786888) is [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate.
What is the SMILES notation for [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate?
The canonical SMILES for [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate is CCCC(=O)O/N=C(\c1ccc2c(c1)C(CC)(CC)c1cc([N+](=O)[O-])ccc1-2)C1CCCC1.
What is the InChIKey of [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate?
The InChIKey is DPANUGLUSLYDMF-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-9-25(30)33-28-26(18-10-7-8-11-18)19-12-14-21-22-15-13-20(29(31)32)17-24(22)27(5-2,6-3)23(21)16-19/h12-18H,4-11H2,1-3H3/b28-26-.
What are the key properties of [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate?
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate has a molecular weight of 448.56 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate is sourced from PubChem (CID 164786888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).