3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane

C23H21F2NO5 — CID 145071205

IUPAC3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
SMILESCC.COc1cc2ccc3c(c2cc1OC)C=C([N+](=O)[O-])C(c1ccc(F)cc1F)O3
InChIInChI=1S/C21H15F2NO5.C2H6/c1-27-19-7-11-3-6-18-15(14(11)10-20(19)28-2)9-17(24(25)26)21(29-18)13-5-4-12(22)8-16(13)23;1-2/h3-10,21H,1-2H3;1-2H3
InChIKeyBXOCKRJMGNDJRW-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.91
Rot. Bonds4

About 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane

3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane (PubChem CID 145071205) has the molecular formula C23H21F2NO5 and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
PubChem CID145071205
Molecular FormulaC23H21F2NO5
Molecular Weight429.42 g/mol
Exact Mass429.14
IUPAC Name3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
SMILESCC.COc1cc2ccc3c(c2cc1OC)C=C([N+](=O)[O-])C(c1ccc(F)cc1F)O3
InChIInChI=1S/C21H15F2NO5.C2H6/c1-27-19-7-11-3-6-18-15(14(11)10-20(19)28-2)9-17(24(25)26)21(29-18)13-5-4-12(22)8-16(13)23;1-2/h3-10,21H,1-2H3;1-2H3
InChIKeyBXOCKRJMGNDJRW-UHFFFAOYSA-N
XLogP5.91
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.91
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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Related Compounds

3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene
CID 130392047
9-methoxy-3-methyl-2-nitro-3H-benzo[f]chromene-8-carbonitrile
CID 145071215
8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene
CID 145071214
8,9-dimethoxy-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine;ethane;1,2,4-trifluorobenzene
CID 145071201
(2S)-2-(2-chloro-6-fluorophenyl)-3-nitro-2H-chromene
CID 6925208
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
(2R,3R)-2-(2,4-difluorophenyl)-3-methyloxirane
CID 131874606
2-(2,4-difluorophenyl)-6-methoxy-2,7a-dihydro-1,3-benzoxazole-4,7-dione
CID 91612256
(4-fluoro-2-methoxyphenyl)-methoxy-oxoazanium
CID 91435207
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80785711

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane?
The IUPAC name of 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane (CID 145071205) is 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane.
What is the SMILES notation for 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane?
The canonical SMILES for 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane is CC.COc1cc2ccc3c(c2cc1OC)C=C([N+](=O)[O-])C(c1ccc(F)cc1F)O3.
What is the InChIKey of 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane?
The InChIKey is BXOCKRJMGNDJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO5.C2H6/c1-27-19-7-11-3-6-18-15(14(11)10-20(19)28-2)9-17(24(25)26)21(29-18)13-5-4-12(22)8-16(13)23;1-2/h3-10,21H,1-2H3;1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane?
3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane has a molecular weight of 429.42 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane is sourced from PubChem (CID 145071205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).