methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate

C21H32FNO6 — CID 143819335

IUPACmethyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate
SMILESCOCC(COC)N(c1cc(F)c(O)cc1C(=O)OC)C(O)C1CCC(C)CC1
InChIInChI=1S/C21H32FNO6/c1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4/h9-10,13-15,20,24-25H,5-8,11-12H2,1-4H3
InChIKeyHFPGPDSOYGUMQY-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.93
Rot. Bonds9

About methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate

methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate (PubChem CID 143819335) has the molecular formula C21H32FNO6 and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate
PubChem CID143819335
Molecular FormulaC21H32FNO6
Molecular Weight413.49 g/mol
Exact Mass413.22
IUPAC Namemethyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate
SMILESCOCC(COC)N(c1cc(F)c(O)cc1C(=O)OC)C(O)C1CCC(C)CC1
InChIInChI=1S/C21H32FNO6/c1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4/h9-10,13-15,20,24-25H,5-8,11-12H2,1-4H3
InChIKeyHFPGPDSOYGUMQY-UHFFFAOYSA-N
XLogP2.93
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate
CID 70999461
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
CID 123663849
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115775
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]benzoate
CID 58115677
methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115673
4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride
CID 162116974
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115604
methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 118454827
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate?
The IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate (CID 143819335) is methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate.
What is the SMILES notation for methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate?
The canonical SMILES for methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate is COCC(COC)N(c1cc(F)c(O)cc1C(=O)OC)C(O)C1CCC(C)CC1.
What is the InChIKey of methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate?
The InChIKey is HFPGPDSOYGUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO6/c1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4/h9-10,13-15,20,24-25H,5-8,11-12H2,1-4H3.
What are the key properties of methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate?
methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate has a molecular weight of 413.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 143819335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).