methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate

C22H26BrNO5 — CID 59578506

IUPACmethyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H26BrNO5/c1-12-16(14-8-10-15(23)11-9-14)17(13(2)24-18(12)20(25)27-6)19(21(26)28-7)29-22(3,4)5/h8-11,19H,1-7H3/t19-/m0/s1
InChIKeyYDKDSHHPAKZTAR-IBGZPJMESA-N
MW464.36 g/mol
LogP4.94
Rot. Bonds5

About methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate

methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate (PubChem CID 59578506) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
PubChem CID59578506
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Namemethyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H26BrNO5/c1-12-16(14-8-10-15(23)11-9-14)17(13(2)24-18(12)20(25)27-6)19(21(26)28-7)29-22(3,4)5/h8-11,19H,1-7H3/t19-/m0/s1
InChIKeyYDKDSHHPAKZTAR-IBGZPJMESA-N
XLogP4.94
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate (CID 59578506) is methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate is COC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(-c2ccc(Br)cc2)c1C.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
The InChIKey is YDKDSHHPAKZTAR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-12-16(14-8-10-15(23)11-9-14)17(13(2)24-18(12)20(25)27-6)19(21(26)28-7)29-22(3,4)5/h8-11,19H,1-7H3/t19-/m0/s1.
What are the key properties of methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate has a molecular weight of 464.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate is sourced from PubChem (CID 59578506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).