2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine

C24H24F2N2O6S — CID 157144216

IUPAC2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
SMILESCCOc1cc(C(Cc2nccc(-c3ccccc3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C24H24F2N2O6S/c1-3-33-22-14-17(9-10-21(22)34-24(25)26)18(15-35(2,31)32)13-20-23(28(29)30)19(11-12-27-20)16-7-5-4-6-8-16/h4-12,14,18,24H,3,13,15H2,1-2H3
InChIKeyLGVBMCFZTLFHMS-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.03
Rot. Bonds11

About 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine

2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine (PubChem CID 157144216) has the molecular formula C24H24F2N2O6S and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
PubChem CID157144216
Molecular FormulaC24H24F2N2O6S
Molecular Weight506.53 g/mol
Exact Mass506.13
IUPAC Name2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
SMILESCCOc1cc(C(Cc2nccc(-c3ccccc3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C24H24F2N2O6S/c1-3-33-22-14-17(9-10-21(22)34-24(25)26)18(15-35(2,31)32)13-20-23(28(29)30)19(11-12-27-20)16-7-5-4-6-8-16/h4-12,14,18,24H,3,13,15H2,1-2H3
InChIKeyLGVBMCFZTLFHMS-UHFFFAOYSA-N
XLogP5.03
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.03
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

2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 158840767
2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-4-phenylpyridin-3-amine
CID 157144215
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
CID 159981976
3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 155802661
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
[4-(difluoromethoxy)-3-ethoxyphenyl]-pyridin-3-ylmethanamine
CID 68547360
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172968862

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine (CID 157144216) is 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine is CCOc1cc(C(Cc2nccc(-c3ccccc3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC(F)F.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
The InChIKey is LGVBMCFZTLFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O6S/c1-3-33-22-14-17(9-10-21(22)34-24(25)26)18(15-35(2,31)32)13-20-23(28(29)30)19(11-12-27-20)16-7-5-4-6-8-16/h4-12,14,18,24H,3,13,15H2,1-2H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine has a molecular weight of 506.53 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine is sourced from PubChem (CID 157144216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).