(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate

C34H37FN2O8 — CID 145115673

IUPAC(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate
SMILESCC(Cc1ccccc1)OC(=O)CCc1ccccc1.COc1ccnc(C(N)=O)c1OCOC(C)=O.Oc1cccc(F)c1
InChIInChI=1S/C18H20O2.C10H12N2O5.C6H5FO/c1-15(14-17-10-6-3-7-11-17)20-18(19)13-12-16-8-4-2-5-9-16;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;7-5-2-1-3-6(8)4-5/h2-11,15H,12-14H2,1H3;3-4H,5H2,1-2H3,(H2,11,14);1-4,8H
InChIKeyMDQWFHAGAARYTN-UHFFFAOYSA-N
MW620.67 g/mol
LogP5.41
Rot. Bonds11

About (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate

(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate (PubChem CID 145115673) has the molecular formula C34H37FN2O8 and a molecular weight of 620.67 g/mol. Its IUPAC name is (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate.

Molecular Properties

Compound Name(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate
PubChem CID145115673
Molecular FormulaC34H37FN2O8
Molecular Weight620.67 g/mol
Exact Mass620.25
IUPAC Name(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate
SMILESCC(Cc1ccccc1)OC(=O)CCc1ccccc1.COc1ccnc(C(N)=O)c1OCOC(C)=O.Oc1cccc(F)c1
InChIInChI=1S/C18H20O2.C10H12N2O5.C6H5FO/c1-15(14-17-10-6-3-7-11-17)20-18(19)13-12-16-8-4-2-5-9-16;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;7-5-2-1-3-6(8)4-5/h2-11,15H,12-14H2,1H3;3-4H,5H2,1-2H3,(H2,11,14);1-4,8H
InChIKeyMDQWFHAGAARYTN-UHFFFAOYSA-N
XLogP5.41
TPSA147.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate?
The IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate (CID 145115673) is (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate.
What is the SMILES notation for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate?
The canonical SMILES for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate is CC(Cc1ccccc1)OC(=O)CCc1ccccc1.COc1ccnc(C(N)=O)c1OCOC(C)=O.Oc1cccc(F)c1.
What is the InChIKey of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate?
The InChIKey is MDQWFHAGAARYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C10H12N2O5.C6H5FO/c1-15(14-17-10-6-3-7-11-17)20-18(19)13-12-16-8-4-2-5-9-16;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;7-5-2-1-3-6(8)4-5/h2-11,15H,12-14H2,1H3;3-4H,5H2,1-2H3,(H2,11,14);1-4,8H.
What are the key properties of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate?
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate has a molecular weight of 620.67 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate is sourced from PubChem (CID 145115673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).