(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone

C15H12FNO5 — CID 142658241

IUPAC(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H12FNO5/c1-21-13-6-4-10(8-14(13)22-2)15(18)9-3-5-11(16)12(7-9)17(19)20/h3-8H,1-2H3
InChIKeyPWHGZRJTDYKYLC-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.98
Rot. Bonds5

About (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone

(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone (PubChem CID 142658241) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
PubChem CID142658241
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H12FNO5/c1-21-13-6-4-10(8-14(13)22-2)15(18)9-3-5-11(16)12(7-9)17(19)20/h3-8H,1-2H3
InChIKeyPWHGZRJTDYKYLC-UHFFFAOYSA-N
XLogP2.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone (CID 142658241) is (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone is COc1ccc(C(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone?
The InChIKey is PWHGZRJTDYKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c1-21-13-6-4-10(8-14(13)22-2)15(18)9-3-5-11(16)12(7-9)17(19)20/h3-8H,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone?
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone has a molecular weight of 305.26 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 142658241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).