2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide

C31H38FNO6 — CID 54511294

IUPAC2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COC2CC(c3ccc(F)c(C)c3)=C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)C2)cc1
InChIInChI=1S/C31H38FNO6/c1-19-13-20(5-12-28(19)32)26-16-25(38-18-29(35)33-21-6-8-23(37-4)9-7-21)17-31(2,3)27(26)11-10-24-14-22(34)15-30(36)39-24/h5-9,12-13,22,24-25,34H,10-11,14-18H2,1-4H3,(H,33,35)/t22-,24-,25?/m1/s1
InChIKeyYJHLZCDJROFNLB-FHLAJEGSSA-N
MW539.64 g/mol
LogP5.59
Rot. Bonds9

About 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide

2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide (PubChem CID 54511294) has the molecular formula C31H38FNO6 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide
PubChem CID54511294
Molecular FormulaC31H38FNO6
Molecular Weight539.64 g/mol
Exact Mass539.27
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COC2CC(c3ccc(F)c(C)c3)=C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)C2)cc1
InChIInChI=1S/C31H38FNO6/c1-19-13-20(5-12-28(19)32)26-16-25(38-18-29(35)33-21-6-8-23(37-4)9-7-21)17-31(2,3)27(26)11-10-24-14-22(34)15-30(36)39-24/h5-9,12-13,22,24-25,34H,10-11,14-18H2,1-4H3,(H,33,35)/t22-,24-,25?/m1/s1
InChIKeyYJHLZCDJROFNLB-FHLAJEGSSA-N
XLogP5.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 78222463
N-(4-methoxyphenyl)-2-piperidin-3-yloxyacetamide
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2-(4-hydroxypiperidin-1-yl)-N-(4-methoxyphenyl)acetamide
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CID 144540679
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007
N-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yloxyacetamide
CID 114839705
N-(4-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
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2-(3,5-dimethoxyphenoxy)-N-(4-methoxyphenyl)acetamide
CID 7707204
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
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2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide (CID 54511294) is 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COC2CC(c3ccc(F)c(C)c3)=C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C(C)(C)C2)cc1.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide?
The InChIKey is YJHLZCDJROFNLB-FHLAJEGSSA-N. The full InChI is InChI=1S/C31H38FNO6/c1-19-13-20(5-12-28(19)32)26-16-25(38-18-29(35)33-21-6-8-23(37-4)9-7-21)17-31(2,3)27(26)11-10-24-14-22(34)15-30(36)39-24/h5-9,12-13,22,24-25,34H,10-11,14-18H2,1-4H3,(H,33,35)/t22-,24-,25?/m1/s1.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide?
2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide has a molecular weight of 539.64 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-4-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5,5-dimethylcyclohex-3-en-1-yl]oxy-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 54511294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).