[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide

C31H41FN2O7 — CID 145115246

IUPAC[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCCOCC(CC(C)OC(=O)CC)Oc1ccc(C)cc1.COc1ccnc(C(N)=O)c1O.Cc1ccc(F)cc1
InChIInChI=1S/C17H26O4.C7H7F.C7H8N2O3/c1-5-17(18)20-14(4)11-16(12-19-6-2)21-15-9-7-13(3)8-10-15;1-6-2-4-7(8)5-3-6;1-12-4-2-3-9-5(6(4)10)7(8)11/h7-10,14,16H,5-6,11-12H2,1-4H3;2-5H,1H3;2-3,10H,1H3,(H2,8,11)
InChIKeyDYIJKBDDHWUZRH-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.54
Rot. Bonds11

About [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide

[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 145115246) has the molecular formula C31H41FN2O7 and a molecular weight of 572.67 g/mol. Its IUPAC name is [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID145115246
Molecular FormulaC31H41FN2O7
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC Name[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCCOCC(CC(C)OC(=O)CC)Oc1ccc(C)cc1.COc1ccnc(C(N)=O)c1O.Cc1ccc(F)cc1
InChIInChI=1S/C17H26O4.C7H7F.C7H8N2O3/c1-5-17(18)20-14(4)11-16(12-19-6-2)21-15-9-7-13(3)8-10-15;1-6-2-4-7(8)5-3-6;1-12-4-2-3-9-5(6(4)10)7(8)11/h7-10,14,16H,5-6,11-12H2,1-4H3;2-5H,1H3;2-3,10H,1H3,(H2,8,11)
InChIKeyDYIJKBDDHWUZRH-UHFFFAOYSA-N
XLogP5.54
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluorophenol;3-hydroxy-4-methoxypyridine-2-carboxamide;1-(4-methylphenyl)propan-2-yl propanoate
CID 145115616
benzene;1-(4-fluorophenyl)propan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145114321
4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene
CID 145115167
butane;3-hydroxy-4-methoxypyridine-2-carboxamide;1-phenylpropan-2-yl propanoate
CID 145115424
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
CID 145115321
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate
CID 145115148
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;2-(4-methylphenoxy)propyl propanoate;propane
CID 145115516
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;2,5-difluorophenol;4-methylpentan-2-yl propanoate
CID 145114555
[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
CID 145115262
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115251
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115244

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide (CID 145115246) is [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide is CCOCC(CC(C)OC(=O)CC)Oc1ccc(C)cc1.COc1ccnc(C(N)=O)c1O.Cc1ccc(F)cc1.
What is the InChIKey of [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is DYIJKBDDHWUZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.C7H7F.C7H8N2O3/c1-5-17(18)20-14(4)11-16(12-19-6-2)21-15-9-7-13(3)8-10-15;1-6-2-4-7(8)5-3-6;1-12-4-2-3-9-5(6(4)10)7(8)11/h7-10,14,16H,5-6,11-12H2,1-4H3;2-5H,1H3;2-3,10H,1H3,(H2,8,11).
What are the key properties of [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide?
[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 145115246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).