(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate

C28H32F2N2O6 — CID 145114250

IUPAC(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
SMILESCCC(=O)OC(C)Cc1ccc(F)cc1.COc1ccnc(C(N)=O)c1OC(C)=O.Cc1cccc(F)c1
InChIInChI=1S/C12H15FO2.C9H10N2O4.C7H7F/c1-3-12(14)15-9(2)8-10-4-6-11(13)7-5-10;1-5(12)15-8-6(14-2)3-4-11-7(8)9(10)13;1-6-3-2-4-7(8)5-6/h4-7,9H,3,8H2,1-2H3;3-4H,1-2H3,(H2,10,13);2-5H,1H3
InChIKeyCOHFAPJSFSAGSZ-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.96
Rot. Bonds7

About (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate

(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate (PubChem CID 145114250) has the molecular formula C28H32F2N2O6 and a molecular weight of 530.57 g/mol. Its IUPAC name is (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate.

Molecular Properties

Compound Name(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
PubChem CID145114250
Molecular FormulaC28H32F2N2O6
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
SMILESCCC(=O)OC(C)Cc1ccc(F)cc1.COc1ccnc(C(N)=O)c1OC(C)=O.Cc1cccc(F)c1
InChIInChI=1S/C12H15FO2.C9H10N2O4.C7H7F/c1-3-12(14)15-9(2)8-10-4-6-11(13)7-5-10;1-5(12)15-8-6(14-2)3-4-11-7(8)9(10)13;1-6-3-2-4-7(8)5-6/h4-7,9H,3,8H2,1-2H3;3-4H,1-2H3,(H2,10,13);2-5H,1H3
InChIKeyCOHFAPJSFSAGSZ-UHFFFAOYSA-N
XLogP4.96
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzene;1-(4-fluorophenyl)propan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145114321
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-cyclopentylpropan-2-yl propanoate;3-fluorophenol
CID 145114691
4-fluorophenol;3-hydroxy-4-methoxypyridine-2-carboxamide;1-(4-methylphenyl)propan-2-yl propanoate
CID 145115616
(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)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate
CID 145115673
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;2,5-difluorophenol;4-methylpentan-2-yl propanoate
CID 145114555
butane;3-hydroxy-4-methoxypyridine-2-carboxamide;1-phenylpropan-2-yl propanoate
CID 145115424
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;2-(4-methylphenoxy)propyl propanoate;propane
CID 145115516
[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148962766
1-(4-fluoro-2-propoxyphenyl)propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148772
[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 142299078
2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate
CID 145115294

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate?
The IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate (CID 145114250) is (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate.
What is the SMILES notation for (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate?
The canonical SMILES for (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate is CCC(=O)OC(C)Cc1ccc(F)cc1.COc1ccnc(C(N)=O)c1OC(C)=O.Cc1cccc(F)c1.
What is the InChIKey of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate?
The InChIKey is COHFAPJSFSAGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2.C9H10N2O4.C7H7F/c1-3-12(14)15-9(2)8-10-4-6-11(13)7-5-10;1-5(12)15-8-6(14-2)3-4-11-7(8)9(10)13;1-6-3-2-4-7(8)5-6/h4-7,9H,3,8H2,1-2H3;3-4H,1-2H3,(H2,10,13);2-5H,1H3.
What are the key properties of (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate?
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate has a molecular weight of 530.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate is sourced from PubChem (CID 145114250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).