1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate

C34H44N2O11 — CID 145114247

IUPAC1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate
SMILESCCC(=O)OC(C)C(c1cccc(OC)c1OC)c1cccc(OC)c1OC.COc1ccnc(C(N)=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C22H28O6.C12H16N2O5/c1-7-19(23)28-14(2)20(15-10-8-12-17(24-3)21(15)26-5)16-11-9-13-18(25-4)22(16)27-6;1-7(2)12(16)19-6-18-10-8(17-3)4-5-14-9(10)11(13)15/h8-14,20H,7H2,1-6H3;4-5,7H,6H2,1-3H3,(H2,13,15)
InChIKeyVWHUXAZBAQASRT-UHFFFAOYSA-N
MW656.73 g/mol
LogP4.92
Rot. Bonds15

About 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate

1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate (PubChem CID 145114247) has the molecular formula C34H44N2O11 and a molecular weight of 656.73 g/mol. Its IUPAC name is 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate
PubChem CID145114247
Molecular FormulaC34H44N2O11
Molecular Weight656.73 g/mol
Exact Mass656.29
IUPAC Name1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate
SMILESCCC(=O)OC(C)C(c1cccc(OC)c1OC)c1cccc(OC)c1OC.COc1ccnc(C(N)=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C22H28O6.C12H16N2O5/c1-7-19(23)28-14(2)20(15-10-8-12-17(24-3)21(15)26-5)16-11-9-13-18(25-4)22(16)27-6;1-7(2)12(16)19-6-18-10-8(17-3)4-5-14-9(10)11(13)15/h8-14,20H,7H2,1-6H3;4-5,7H,6H2,1-3H3,(H2,13,15)
InChIKeyVWHUXAZBAQASRT-UHFFFAOYSA-N
XLogP4.92
TPSA163.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147022433
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate
CID 145114248
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
(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;2,5-difluorophenol;4-methylpentan-2-yl propanoate
CID 145114555
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-cyclopentylpropan-2-yl propanoate;2-methylpropan-1-ol
CID 145114784
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;propanal
CID 142237807
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl butanoate;ethane;methyl 3-methoxypropanoate
CID 142237797
[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 121455292
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene
CID 145115397
1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate
CID 145114382
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
CID 145114250

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate?
The IUPAC name of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate (CID 145114247) is 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate.
What is the SMILES notation for 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate?
The canonical SMILES for 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate is CCC(=O)OC(C)C(c1cccc(OC)c1OC)c1cccc(OC)c1OC.COc1ccnc(C(N)=O)c1OCOC(=O)C(C)C.
What is the InChIKey of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate?
The InChIKey is VWHUXAZBAQASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6.C12H16N2O5/c1-7-19(23)28-14(2)20(15-10-8-12-17(24-3)21(15)26-5)16-11-9-13-18(25-4)22(16)27-6;1-7(2)12(16)19-6-18-10-8(17-3)4-5-14-9(10)11(13)15/h8-14,20H,7H2,1-6H3;4-5,7H,6H2,1-3H3,(H2,13,15).
What are the key properties of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate?
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate has a molecular weight of 656.73 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate is sourced from PubChem (CID 145114247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).