methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate

C17H15Cl2NO6 — CID 124661591

IUPACmethyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1
InChIInChI=1S/C17H15Cl2NO6/c1-9(17(23)24-2)20-16(22)14-6-13(21)15(8-26-14)25-7-10-3-4-11(18)12(19)5-10/h3-6,8-9H,7H2,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyIHWKSBZLIHGSRM-SECBINFHSA-N
MW400.21 g/mol
LogP2.82
Rot. Bonds6

About methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate

methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate (PubChem CID 124661591) has the molecular formula C17H15Cl2NO6 and a molecular weight of 400.21 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate
PubChem CID124661591
Molecular FormulaC17H15Cl2NO6
Molecular Weight400.21 g/mol
Exact Mass399.03
IUPAC Namemethyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1
InChIInChI=1S/C17H15Cl2NO6/c1-9(17(23)24-2)20-16(22)14-6-13(21)15(8-26-14)25-7-10-3-4-11(18)12(19)5-10/h3-6,8-9H,7H2,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyIHWKSBZLIHGSRM-SECBINFHSA-N
XLogP2.82
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3,4-dichlorophenyl)methoxy]-4-oxo-N-pyridin-3-ylpyran-2-carboxamide
CID 45493609
5-[(4-chlorophenyl)methoxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxopyran-2-carboxamide
CID 42227129
5-[(4-fluorophenyl)methoxy]-4-oxo-N-[(1S)-1-phenylethyl]pyran-2-carboxamide
CID 42227199
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 163934815
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
CID 91689328
2-(4-acetylpiperazine-1-carbonyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 42227134
N-carbamothioyl-4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 132591182
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91683384
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
CID 18380258
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 91683401

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate (CID 124661591) is methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)c1cc(=O)c(OCc2ccc(Cl)c(Cl)c2)co1.
What is the InChIKey of methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate?
The InChIKey is IHWKSBZLIHGSRM-SECBINFHSA-N. The full InChI is InChI=1S/C17H15Cl2NO6/c1-9(17(23)24-2)20-16(22)14-6-13(21)15(8-26-14)25-7-10-3-4-11(18)12(19)5-10/h3-6,8-9H,7H2,1-2H3,(H,20,22)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate has a molecular weight of 400.21 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 124661591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).