3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene

C20H14FNO4 — CID 130392047

IUPAC3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene
SMILESCOc1ccc2ccc3c(c2c1)C=C([N+](=O)[O-])C(c1ccccc1F)O3
InChIInChI=1S/C20H14FNO4/c1-25-13-8-6-12-7-9-19-16(15(12)10-13)11-18(22(23)24)20(26-19)14-4-2-3-5-17(14)21/h2-11,20H,1H3
InChIKeyDZTACCIHIWOGCO-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.74
Rot. Bonds3

About 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene

3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene (PubChem CID 130392047) has the molecular formula C20H14FNO4 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene.

Molecular Properties

Compound Name3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene
PubChem CID130392047
Molecular FormulaC20H14FNO4
Molecular Weight351.33 g/mol
Exact Mass351.09
IUPAC Name3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene
SMILESCOc1ccc2ccc3c(c2c1)C=C([N+](=O)[O-])C(c1ccccc1F)O3
InChIInChI=1S/C20H14FNO4/c1-25-13-8-6-12-7-9-19-16(15(12)10-13)11-18(22(23)24)20(26-19)14-4-2-3-5-17(14)21/h2-11,20H,1H3
InChIKeyDZTACCIHIWOGCO-UHFFFAOYSA-N
XLogP4.74
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3S)-3-(2,6-dichlorophenyl)-2-nitro-3H-benzo[f]chromene
CID 7221489
9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile
CID 145071215
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
9-methoxy-2-nitro-2,3-dihydro-1H-benzo[f]chromene
CID 130392024
(3S)-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392127
(2S)-2-(2-chloro-6-fluorophenyl)-3-nitro-2H-chromene
CID 6925208
2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde
CID 101462297
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
2-(2,3-difluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673920
3-(4-fluorophenyl)-9-methoxy-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130391958
3-methoxy-8-nitrobenzo[c]phenanthrene
CID 10709540
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene?
The IUPAC name of 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene (CID 130392047) is 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene.
What is the SMILES notation for 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene?
The canonical SMILES for 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene is COc1ccc2ccc3c(c2c1)C=C([N+](=O)[O-])C(c1ccccc1F)O3.
What is the InChIKey of 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene?
The InChIKey is DZTACCIHIWOGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO4/c1-25-13-8-6-12-7-9-19-16(15(12)10-13)11-18(22(23)24)20(26-19)14-4-2-3-5-17(14)21/h2-11,20H,1H3.
What are the key properties of 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene?
3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene has a molecular weight of 351.33 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene is sourced from PubChem (CID 130392047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).