[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate

C31H26N2O4 — CID 144596766

IUPAC[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
SMILESCc1ccccc1/C(=N\OC(=O)Cc1ccccc1)c1ccc2c(c1)C(C)(C)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C31H26N2O4/c1-20-9-7-8-12-24(20)30(32-37-29(34)17-21-10-5-4-6-11-21)22-13-15-25-26-16-14-23(33(35)36)19-28(26)31(2,3)27(25)18-22/h4-16,18-19H,17H2,1-3H3/b32-30-
InChIKeyRRSPAOAQGPSPGG-GCUVURNUSA-N
MW490.56 g/mol
LogP6.75
Rot. Bonds6

About [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate

[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate (PubChem CID 144596766) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate.

Molecular Properties

Compound Name[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
PubChem CID144596766
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
SMILESCc1ccccc1/C(=N\OC(=O)Cc1ccccc1)c1ccc2c(c1)C(C)(C)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C31H26N2O4/c1-20-9-7-8-12-24(20)30(32-37-29(34)17-21-10-5-4-6-11-21)22-13-15-25-26-16-14-23(33(35)36)19-28(26)31(2,3)27(25)18-22/h4-16,18-19H,17H2,1-3H3/b32-30-
InChIKeyRRSPAOAQGPSPGG-GCUVURNUSA-N
XLogP6.75
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.75
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)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
[(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
[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
CID 162451749
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
[(E)-1-[9,9-bis(2-methoxyethyl)fluoren-2-yl]ethylideneamino] acetate;[(Z)-[(9,9-dipropylfluoren-2-yl)-naphthalen-1-ylmethylidene]amino] acetate;[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] benzoate;[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] 3-methylsulfanylpropanoate;[(Z)-[(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methylidene]amino] 2-thiophen-2-ylacetate;[(E)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate
CID 172935698
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(4-ethylcyclohexyl)methylidene]amino] 3-cyclopentylpropanoate
CID 145288716
[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
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
[(E)-[1-[9,9-dimethyl-7-(4-nitrobenzoyl)fluoren-2-yl]-2-methylpropylidene]amino] acetate
CID 144596803
(9,9-dimethyl-7-nitrofluoren-2-yl)-(1-hydroxycyclohexyl)methanone
CID 145288709

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate?
The IUPAC name of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate (CID 144596766) is [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate.
What is the SMILES notation for [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate?
The canonical SMILES for [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate is Cc1ccccc1/C(=N\OC(=O)Cc1ccccc1)c1ccc2c(c1)C(C)(C)c1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate?
The InChIKey is RRSPAOAQGPSPGG-GCUVURNUSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-20-9-7-8-12-24(20)30(32-37-29(34)17-21-10-5-4-6-11-21)22-13-15-25-26-16-14-23(33(35)36)19-28(26)31(2,3)27(25)18-22/h4-16,18-19H,17H2,1-3H3/b32-30-.
What are the key properties of [(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate?
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate has a molecular weight of 490.56 g/mol, XLogP of 6.75, 6 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)-(2-methylphenyl)methylidene]amino] 2-phenylacetate is sourced from PubChem (CID 144596766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).