bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone

C27H18F2N2O7 — CID 141011357

IUPACbis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(OC)cc2-c2ccc(F)c([N+](=O)[O-])c2)c(-c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H18F2N2O7/c1-37-17-5-7-19(21(13-17)15-3-9-23(28)25(11-15)30(33)34)27(32)20-8-6-18(38-2)14-22(20)16-4-10-24(29)26(12-16)31(35)36/h3-14H,1-2H3
InChIKeyUOUDIBYIHOVFFQ-UHFFFAOYSA-N
MW520.44 g/mol
LogP6.36
Rot. Bonds8

About bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone

bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone (PubChem CID 141011357) has the molecular formula C27H18F2N2O7 and a molecular weight of 520.44 g/mol. Its IUPAC name is bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone.

Molecular Properties

Compound Namebis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone
PubChem CID141011357
Molecular FormulaC27H18F2N2O7
Molecular Weight520.44 g/mol
Exact Mass520.11
IUPAC Namebis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(OC)cc2-c2ccc(F)c([N+](=O)[O-])c2)c(-c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H18F2N2O7/c1-37-17-5-7-19(21(13-17)15-3-9-23(28)25(11-15)30(33)34)27(32)20-8-6-18(38-2)14-22(20)16-4-10-24(29)26(12-16)31(35)36/h3-14H,1-2H3
InChIKeyUOUDIBYIHOVFFQ-UHFFFAOYSA-N
XLogP6.36
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[2-(3,4-difluorophenyl)-4-methoxyphenyl]ethanone
CID 139791589
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
(5-chloro-2-fluorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 43561677
1-[5-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]ethanone
CID 175647166
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
1-[2-hydroxy-5-(6-methoxynaphthalen-2-yl)-3-nitrophenyl]ethanone
CID 118713066
1-[2-(4-fluorophenyl)-4-methoxyphenyl]propan-1-one
CID 174581854
(5-chloro-2-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561116
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone?
The IUPAC name of bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone (CID 141011357) is bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone.
What is the SMILES notation for bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone?
The canonical SMILES for bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone is COc1ccc(C(=O)c2ccc(OC)cc2-c2ccc(F)c([N+](=O)[O-])c2)c(-c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone?
The InChIKey is UOUDIBYIHOVFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O7/c1-37-17-5-7-19(21(13-17)15-3-9-23(28)25(11-15)30(33)34)27(32)20-8-6-18(38-2)14-22(20)16-4-10-24(29)26(12-16)31(35)36/h3-14H,1-2H3.
What are the key properties of bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone?
bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone has a molecular weight of 520.44 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-fluoro-3-nitrophenyl)-4-methoxyphenyl]methanone is sourced from PubChem (CID 141011357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).