4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one

C17H12FNO4 — CID 123961187

IUPAC4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(CF)c1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12FNO4/c18-10-15-13-6-1-2-7-16(13)23-17(20)14(15)9-11-4-3-5-12(8-11)19(21)22/h1-8H,9-10H2
InChIKeyZFIJMQVBISFDRB-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.76
Rot. Bonds4

About 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one

4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one (PubChem CID 123961187) has the molecular formula C17H12FNO4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one
PubChem CID123961187
Molecular FormulaC17H12FNO4
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(CF)c1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12FNO4/c18-10-15-13-6-1-2-7-16(13)23-17(20)14(15)9-11-4-3-5-12(8-11)19(21)22/h1-8H,9-10H2
InChIKeyZFIJMQVBISFDRB-UHFFFAOYSA-N
XLogP3.76
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
CID 123738434
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one
CID 54688504
(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3908224
(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 143523013
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
3-acetyl-4-benzylchromen-2-one
CID 100994271
4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one
CID 630499
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139216
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one?
The IUPAC name of 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one (CID 123961187) is 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one?
The canonical SMILES for 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one is O=c1oc2ccccc2c(CF)c1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one?
The InChIKey is ZFIJMQVBISFDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4/c18-10-15-13-6-1-2-7-16(13)23-17(20)14(15)9-11-4-3-5-12(8-11)19(21)22/h1-8H,9-10H2.
What are the key properties of 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one?
4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one has a molecular weight of 313.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one is sourced from PubChem (CID 123961187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).