(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate

C27H26FNO7S — CID 102335165

IUPAC(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
SMILESCOc1ccc(COC(=O)C(C)(C(=O)Sc2ccc(OC)cc2)C(C[N+](=O)[O-])c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FNO7S/c1-27(26(31)37-23-14-12-22(35-3)13-15-23,24(16-29(32)33)19-6-8-20(28)9-7-19)25(30)36-17-18-4-10-21(34-2)11-5-18/h4-15,24H,16-17H2,1-3H3
InChIKeyIBIAXNCIUFAAEA-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.27
Rot. Bonds11

About (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate

(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate (PubChem CID 102335165) has the molecular formula C27H26FNO7S and a molecular weight of 527.57 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
PubChem CID102335165
Molecular FormulaC27H26FNO7S
Molecular Weight527.57 g/mol
Exact Mass527.14
IUPAC Name(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
SMILESCOc1ccc(COC(=O)C(C)(C(=O)Sc2ccc(OC)cc2)C(C[N+](=O)[O-])c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FNO7S/c1-27(26(31)37-23-14-12-22(35-3)13-15-23,24(16-29(32)33)19-6-8-20(28)9-7-19)25(30)36-17-18-4-10-21(34-2)11-5-18/h4-15,24H,16-17H2,1-3H3
InChIKeyIBIAXNCIUFAAEA-UHFFFAOYSA-N
XLogP5.27
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 102340237
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
CID 101436510
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987
tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 102495994
(4-methoxyphenyl)methyl 2-[1-benzyl-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 122393942
(4-methoxyphenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172841

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate (CID 102335165) is (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate is COc1ccc(COC(=O)C(C)(C(=O)Sc2ccc(OC)cc2)C(C[N+](=O)[O-])c2ccc(F)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate?
The InChIKey is IBIAXNCIUFAAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO7S/c1-27(26(31)37-23-14-12-22(35-3)13-15-23,24(16-29(32)33)19-6-8-20(28)9-7-19)25(30)36-17-18-4-10-21(34-2)11-5-18/h4-15,24H,16-17H2,1-3H3.
What are the key properties of (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate?
(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate has a molecular weight of 527.57 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 102335165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).