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

C20H28FNO6 — CID 70999461

IUPACmethyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate
SMILESCOCC(COC)N(C(=O)C1CCCCC1)c1cc(F)c(O)cc1C(=O)OC
InChIInChI=1S/C20H28FNO6/c1-26-11-14(12-27-2)22(19(24)13-7-5-4-6-8-13)17-10-16(21)18(23)9-15(17)20(25)28-3/h9-10,13-14,23H,4-8,11-12H2,1-3H3
InChIKeyOMFSVRITDBVKML-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.89
Rot. Bonds8

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

methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate (PubChem CID 70999461) has the molecular formula C20H28FNO6 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate
PubChem CID70999461
Molecular FormulaC20H28FNO6
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Namemethyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate
SMILESCOCC(COC)N(C(=O)C1CCCCC1)c1cc(F)c(O)cc1C(=O)OC
InChIInChI=1S/C20H28FNO6/c1-26-11-14(12-27-2)22(19(24)13-7-5-4-6-8-13)17-10-16(21)18(23)9-15(17)20(25)28-3/h9-10,13-14,23H,4-8,11-12H2,1-3H3
InChIKeyOMFSVRITDBVKML-UHFFFAOYSA-N
XLogP2.89
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate?
The IUPAC name of methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate (CID 70999461) is methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate.
What is the SMILES notation for methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate?
The canonical SMILES for methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate is COCC(COC)N(C(=O)C1CCCCC1)c1cc(F)c(O)cc1C(=O)OC.
What is the InChIKey of methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate?
The InChIKey is OMFSVRITDBVKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO6/c1-26-11-14(12-27-2)22(19(24)13-7-5-4-6-8-13)17-10-16(21)18(23)9-15(17)20(25)28-3/h9-10,13-14,23H,4-8,11-12H2,1-3H3.
What are the key properties of methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate?
methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate has a molecular weight of 397.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 70999461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).