[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate

C31H34N2O4 — CID 162451777

IUPAC[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
SMILESCCCCC1(CCCC)c2cc(/C(=N\OC(C)=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C31H34N2O4/c1-5-7-17-31(18-8-6-2)28-19-23(30(32-37-22(4)34)25-12-10-9-11-21(25)3)13-15-26(28)27-16-14-24(33(35)36)20-29(27)31/h9-16,19-20H,5-8,17-18H2,1-4H3/b32-30+
InChIKeyOKVVXPQXMLGFEL-NHQGMKOOSA-N
MW498.62 g/mol
LogP7.87
Rot. Bonds10

About [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate

[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate (PubChem CID 162451777) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
PubChem CID162451777
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
SMILESCCCCC1(CCCC)c2cc(/C(=N\OC(C)=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C31H34N2O4/c1-5-7-17-31(18-8-6-2)28-19-23(30(32-37-22(4)34)25-12-10-9-11-21(25)3)13-15-26(28)27-16-14-24(33(35)36)20-29(27)31/h9-16,19-20H,5-8,17-18H2,1-4H3/b32-30+
InChIKeyOKVVXPQXMLGFEL-NHQGMKOOSA-N
XLogP7.87
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.87
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

[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
CID 162451749
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
[(E)-[(2-methylphenyl)-[5-(naphthalene-1-carbonyl)-7,7-dipropylbenzo[g]fluoren-9-yl]methylidene]amino] acetate
CID 156516860
[(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
[1-(7-benzoyl-9,9-diethylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-diethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[[(7-chloro-9,9-dimethylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-(7-chloro-9,9-dipropylfluoren-2-yl)ethylideneamino] acetate;[[(7-chloro-9,9-dipropylfluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate;[1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 161249795
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058

Frequently Asked Questions

What is the IUPAC name of [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate?
The IUPAC name of [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate (CID 162451777) is [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate.
What is the SMILES notation for [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate?
The canonical SMILES for [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate is CCCCC1(CCCC)c2cc(/C(=N\OC(C)=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate?
The InChIKey is OKVVXPQXMLGFEL-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-5-7-17-31(18-8-6-2)28-19-23(30(32-37-22(4)34)25-12-10-9-11-21(25)3)13-15-26(28)27-16-14-24(33(35)36)20-29(27)31/h9-16,19-20H,5-8,17-18H2,1-4H3/b32-30+.
What are the key properties of [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate?
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate has a molecular weight of 498.62 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate is sourced from PubChem (CID 162451777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).