(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone

C30H26F2N2O8 — CID 159731830

IUPAC(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
SMILESCOc1cc(C(=O)c2ccccc2F)cc(N)c1OC.COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H12FNO5.C15H14FNO3/c1-21-13-8-9(7-12(17(19)20)15(13)22-2)14(18)10-5-3-4-6-11(10)16;1-19-13-8-9(7-12(17)15(13)20-2)14(18)10-5-3-4-6-11(10)16/h3-8H,1-2H3;3-8H,17H2,1-2H3
InChIKeyNBIFDFFAVSHQLW-UHFFFAOYSA-N
MW580.54 g/mol
LogP5.64
Rot. Bonds9

About (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone

(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone (PubChem CID 159731830) has the molecular formula C30H26F2N2O8 and a molecular weight of 580.54 g/mol. Its IUPAC name is (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
PubChem CID159731830
Molecular FormulaC30H26F2N2O8
Molecular Weight580.54 g/mol
Exact Mass580.17
IUPAC Name(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
SMILESCOc1cc(C(=O)c2ccccc2F)cc(N)c1OC.COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H12FNO5.C15H14FNO3/c1-21-13-8-9(7-12(17(19)20)15(13)22-2)14(18)10-5-3-4-6-11(10)16;1-19-13-8-9(7-12(17)15(13)20-2)14(18)10-5-3-4-6-11(10)16/h3-8H,1-2H3;3-8H,17H2,1-2H3
InChIKeyNBIFDFFAVSHQLW-UHFFFAOYSA-N
XLogP5.64
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate
CID 21459118
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(3-chloro-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone
CID 62502800
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241

Frequently Asked Questions

What is the IUPAC name of (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
The IUPAC name of (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone (CID 159731830) is (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
The canonical SMILES for (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone is COc1cc(C(=O)c2ccccc2F)cc(N)c1OC.COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC.
What is the InChIKey of (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
The InChIKey is NBIFDFFAVSHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5.C15H14FNO3/c1-21-13-8-9(7-12(17(19)20)15(13)22-2)14(18)10-5-3-4-6-11(10)16;1-19-13-8-9(7-12(17)15(13)20-2)14(18)10-5-3-4-6-11(10)16/h3-8H,1-2H3;3-8H,17H2,1-2H3.
What are the key properties of (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone has a molecular weight of 580.54 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 159731830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).