2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate

C35H50N2O9 — CID 145115294

IUPAC2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate
SMILESCCCOCC[C@H](C)OC(=O)CC.COc1ccc(C)cc1Cc1ccccc1.COc1ccnc(C(N)=O)c1OCOC(C)=O.[H][H]
InChIInChI=1S/C15H16O.C10H12N2O5.C10H20O3.H2/c1-12-8-9-15(16-2)14(10-12)11-13-6-4-3-5-7-13;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;1-4-7-12-8-6-9(3)13-10(11)5-2;/h3-10H,11H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);9H,4-8H2,1-3H3;1H/t;;9-;/m..0./s1
InChIKeyIJQARKOKLFJRSY-LIACVZKPSA-N
MW642.79 g/mol
LogP6.07
Rot. Bonds15

About 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate

2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate (PubChem CID 145115294) has the molecular formula C35H50N2O9 and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate.

Molecular Properties

Compound Name2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate
PubChem CID145115294
Molecular FormulaC35H50N2O9
Molecular Weight642.79 g/mol
Exact Mass642.35
IUPAC Name2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate
SMILESCCCOCC[C@H](C)OC(=O)CC.COc1ccc(C)cc1Cc1ccccc1.COc1ccnc(C(N)=O)c1OCOC(C)=O.[H][H]
InChIInChI=1S/C15H16O.C10H12N2O5.C10H20O3.H2/c1-12-8-9-15(16-2)14(10-12)11-13-6-4-3-5-7-13;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;1-4-7-12-8-6-9(3)13-10(11)5-2;/h3-10H,11H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);9H,4-8H2,1-3H3;1H/t;;9-;/m..0./s1
InChIKeyIJQARKOKLFJRSY-LIACVZKPSA-N
XLogP6.07
TPSA145.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate?
The IUPAC name of 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate (CID 145115294) is 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate.
What is the SMILES notation for 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate?
The canonical SMILES for 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate is CCCOCC[C@H](C)OC(=O)CC.COc1ccc(C)cc1Cc1ccccc1.COc1ccnc(C(N)=O)c1OCOC(C)=O.[H][H].
What is the InChIKey of 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate?
The InChIKey is IJQARKOKLFJRSY-LIACVZKPSA-N. The full InChI is InChI=1S/C15H16O.C10H12N2O5.C10H20O3.H2/c1-12-8-9-15(16-2)14(10-12)11-13-6-4-3-5-7-13;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;1-4-7-12-8-6-9(3)13-10(11)5-2;/h3-10H,11H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);9H,4-8H2,1-3H3;1H/t;;9-;/m..0./s1.
What are the key properties of 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate?
2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate has a molecular weight of 642.79 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate is sourced from PubChem (CID 145115294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).