[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol

C20H15ClFNO4 — CID 58020249

IUPAC[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol
SMILES[2H]C(O)(c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C20H15ClFNO4/c1-27-17-10-9-16(19(22)18(17)13-3-2-4-14(21)11-13)20(24)12-5-7-15(8-6-12)23(25)26/h2-11,20,24H,1H3/i20D
InChIKeyKNEGVKKBSTYPCG-YVHRXSIGSA-N
MW388.80 g/mol
LogP5.14
Rot. Bonds5

About [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol

[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol (PubChem CID 58020249) has the molecular formula C20H15ClFNO4 and a molecular weight of 388.80 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol
PubChem CID58020249
Molecular FormulaC20H15ClFNO4
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol
SMILES[2H]C(O)(c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(-c2cccc(Cl)c2)c1F
InChIInChI=1S/C20H15ClFNO4/c1-27-17-10-9-16(19(22)18(17)13-3-2-4-14(21)11-13)20(24)12-5-7-15(8-6-12)23(25)26/h2-11,20,24H,1H3/i20D
InChIKeyKNEGVKKBSTYPCG-YVHRXSIGSA-N
XLogP5.14
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.80
LogP ≤ 55.14
H-Bond Donors ≤ 51
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

3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol
CID 159113776
1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone
CID 69003311
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
1-[1-(3-chlorophenyl)ethoxy]-2-fluoro-4-nitrobenzene
CID 174601704
(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
CID 15536453
2-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
N-[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]acetamide
CID 58019879
2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile
CID 170434327
N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
CID 93207474
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
1-(3,4-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415749
(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea
CID 159705006

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol?
The IUPAC name of [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol (CID 58020249) is [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol.
What is the SMILES notation for [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol?
The canonical SMILES for [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol is [2H]C(O)(c1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(-c2cccc(Cl)c2)c1F.
What is the InChIKey of [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol?
The InChIKey is KNEGVKKBSTYPCG-YVHRXSIGSA-N. The full InChI is InChI=1S/C20H15ClFNO4/c1-27-17-10-9-16(19(22)18(17)13-3-2-4-14(21)11-13)20(24)12-5-7-15(8-6-12)23(25)26/h2-11,20,24H,1H3/i20D.
What are the key properties of [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol?
[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol has a molecular weight of 388.80 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-deuterio-(4-nitrophenyl)methanol is sourced from PubChem (CID 58020249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).