(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone

C29H22F2N2O10 — CID 158356325

IUPAC(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
SMILESCOc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1O.COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H12FNO5.C14H10FNO5/c1-21-13-8-9(7-12(17(19)20)15(13)22-2)14(18)10-5-3-4-6-11(10)16;1-21-12-7-8(6-11(14(12)18)16(19)20)13(17)9-4-2-3-5-10(9)15/h3-8H,1-2H3;2-7,18H,1H3
InChIKeyGSXQMQZXJJAUIE-UHFFFAOYSA-N
MW596.50 g/mol
LogP5.66
Rot. Bonds9

About (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone

(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone (PubChem CID 158356325) has the molecular formula C29H22F2N2O10 and a molecular weight of 596.50 g/mol. Its IUPAC name is (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
PubChem CID158356325
Molecular FormulaC29H22F2N2O10
Molecular Weight596.50 g/mol
Exact Mass596.12
IUPAC Name(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
SMILESCOc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1O.COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H12FNO5.C14H10FNO5/c1-21-13-8-9(7-12(17(19)20)15(13)22-2)14(18)10-5-3-4-6-11(10)16;1-21-12-7-8(6-11(14(12)18)16(19)20)13(17)9-4-2-3-5-10(9)15/h3-8H,1-2H3;2-7,18H,1H3
InChIKeyGSXQMQZXJJAUIE-UHFFFAOYSA-N
XLogP5.66
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
[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
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
[4-hydroxy-3-(methoxymethoxy)-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10593813
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
CID 159253921
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone?
The IUPAC name of (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone (CID 158356325) is (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone is COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1O.COc1cc(C(=O)c2ccccc2F)cc([N+](=O)[O-])c1OC.
What is the InChIKey of (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone?
The InChIKey is GSXQMQZXJJAUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5.C14H10FNO5/c1-21-13-8-9(7-12(17(19)20)15(13)22-2)14(18)10-5-3-4-6-11(10)16;1-21-12-7-8(6-11(14(12)18)16(19)20)13(17)9-4-2-3-5-10(9)15/h3-8H,1-2H3;2-7,18H,1H3.
What are the key properties of (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone?
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone has a molecular weight of 596.50 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 158356325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).