4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene

C26H38N2O7 — CID 145115167

IUPAC4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene
SMILESCCC(=O)OC(C)CCOCC1CC1.COc1ccc(C)cc1.COc1ccnc(C(N)=O)c1O
InChIInChI=1S/C11H20O3.C8H10O.C7H8N2O3/c1-3-11(12)14-9(2)6-7-13-8-10-4-5-10;1-7-3-5-8(9-2)6-4-7;1-12-4-2-3-9-5(6(4)10)7(8)11/h9-10H,3-8H2,1-2H3;3-6H,1-2H3;2-3,10H,1H3,(H2,8,11)
InChIKeyDEWNYPCMGNLKNO-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.04
Rot. Bonds10

About 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene

4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene (PubChem CID 145115167) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene
PubChem CID145115167
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene
SMILESCCC(=O)OC(C)CCOCC1CC1.COc1ccc(C)cc1.COc1ccnc(C(N)=O)c1O
InChIInChI=1S/C11H20O3.C8H10O.C7H8N2O3/c1-3-11(12)14-9(2)6-7-13-8-10-4-5-10;1-7-3-5-8(9-2)6-4-7;1-12-4-2-3-9-5(6(4)10)7(8)11/h9-10H,3-8H2,1-2H3;3-6H,1-2H3;2-3,10H,1H3,(H2,8,11)
InChIKeyDEWNYPCMGNLKNO-UHFFFAOYSA-N
XLogP4.04
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145115246
4-fluorophenol;3-hydroxy-4-methoxypyridine-2-carboxamide;1-(4-methylphenyl)propan-2-yl propanoate
CID 145115616
butane;3-hydroxy-4-methoxypyridine-2-carboxamide;1-phenylpropan-2-yl propanoate
CID 145115424
benzene;1-(4-fluorophenyl)propan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145114321
[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene
CID 145115186
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;2-(4-methylphenoxy)propyl propanoate;propane
CID 145115516
4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene
CID 145115422
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-cyclopentylpropan-2-yl propanoate;2-methylpropan-1-ol
CID 145114784
2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate
CID 145115294
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 159935266
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-cyclopentylpropan-2-yl propanoate;3-fluorophenol
CID 145114691

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene?
The IUPAC name of 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene (CID 145115167) is 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene.
What is the SMILES notation for 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene?
The canonical SMILES for 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene is CCC(=O)OC(C)CCOCC1CC1.COc1ccc(C)cc1.COc1ccnc(C(N)=O)c1O.
What is the InChIKey of 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene?
The InChIKey is DEWNYPCMGNLKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C8H10O.C7H8N2O3/c1-3-11(12)14-9(2)6-7-13-8-10-4-5-10;1-7-3-5-8(9-2)6-4-7;1-12-4-2-3-9-5(6(4)10)7(8)11/h9-10H,3-8H2,1-2H3;3-6H,1-2H3;2-3,10H,1H3,(H2,8,11).
What are the key properties of 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene?
4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene has a molecular weight of 490.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene is sourced from PubChem (CID 145115167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).