(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate

C26H34Cl2N2O7 — CID 145114524

IUPAC(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate
SMILESCCC(=O)OC(C)C(Oc1ccc(Cl)cc1Cl)C(CC)CC.COc1ccnc(C(N)=O)c1OC(C)=O
InChIInChI=1S/C17H24Cl2O3.C9H10N2O4/c1-5-12(6-2)17(11(4)21-16(20)7-3)22-15-9-8-13(18)10-14(15)19;1-5(12)15-8-6(14-2)3-4-11-7(8)9(10)13/h8-12,17H,5-7H2,1-4H3;3-4H,1-2H3,(H2,10,13)
InChIKeyZXCWGZCNDDLUOV-UHFFFAOYSA-N
MW557.47 g/mol
LogP5.63
Rot. Bonds11

About (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate

(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate (PubChem CID 145114524) has the molecular formula C26H34Cl2N2O7 and a molecular weight of 557.47 g/mol. Its IUPAC name is (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate.

Molecular Properties

Compound Name(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate
PubChem CID145114524
Molecular FormulaC26H34Cl2N2O7
Molecular Weight557.47 g/mol
Exact Mass556.17
IUPAC Name(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate
SMILESCCC(=O)OC(C)C(Oc1ccc(Cl)cc1Cl)C(CC)CC.COc1ccnc(C(N)=O)c1OC(C)=O
InChIInChI=1S/C17H24Cl2O3.C9H10N2O4/c1-5-12(6-2)17(11(4)21-16(20)7-3)22-15-9-8-13(18)10-14(15)19;1-5(12)15-8-6(14-2)3-4-11-7(8)9(10)13/h8-12,17H,5-7H2,1-4H3;3-4H,1-2H3,(H2,10,13)
InChIKeyZXCWGZCNDDLUOV-UHFFFAOYSA-N
XLogP5.63
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465955
[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate
CID 121466004
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;2-(4-methylphenoxy)propyl propanoate;propane
CID 145115516
[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate
CID 153050448
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158619456
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465986
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
CID 145114250
[(2S,3S)-3-(4-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-methylpentanoate
CID 121466010
[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466336
(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 (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate?
The IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate (CID 145114524) is (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate.
What is the SMILES notation for (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate?
The canonical SMILES for (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate is CCC(=O)OC(C)C(Oc1ccc(Cl)cc1Cl)C(CC)CC.COc1ccnc(C(N)=O)c1OC(C)=O.
What is the InChIKey of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate?
The InChIKey is ZXCWGZCNDDLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2O3.C9H10N2O4/c1-5-12(6-2)17(11(4)21-16(20)7-3)22-15-9-8-13(18)10-14(15)19;1-5(12)15-8-6(14-2)3-4-11-7(8)9(10)13/h8-12,17H,5-7H2,1-4H3;3-4H,1-2H3,(H2,10,13).
What are the key properties of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate?
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate has a molecular weight of 557.47 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate is sourced from PubChem (CID 145114524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).