1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate

C20H21ClF2N2O6 — CID 70454566

IUPAC1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCOC(=O)NCC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)Cl)cn2)cc1
InChIInChI=1S/C20H21ClF2N2O6/c1-12(10-25-19(27)28-3)29-18(26)13(2)30-15-5-7-16(8-6-15)31-17-9-4-14(11-24-17)20(21,22)23/h4-9,11-13H,10H2,1-3H3,(H,25,27)
InChIKeyXQJFRVXSYXLIOF-UHFFFAOYSA-N
MW458.85 g/mol
LogP4.22
Rot. Bonds9

About 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate

1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 70454566) has the molecular formula C20H21ClF2N2O6 and a molecular weight of 458.85 g/mol. Its IUPAC name is 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID70454566
Molecular FormulaC20H21ClF2N2O6
Molecular Weight458.85 g/mol
Exact Mass458.11
IUPAC Name1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCOC(=O)NCC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)Cl)cn2)cc1
InChIInChI=1S/C20H21ClF2N2O6/c1-12(10-25-19(27)28-3)29-18(26)13(2)30-15-5-7-16(8-6-15)31-17-9-4-14(11-24-17)20(21,22)23/h4-9,11-13H,10H2,1-3H3,(H,25,27)
InChIKeyXQJFRVXSYXLIOF-UHFFFAOYSA-N
XLogP4.22
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate with MolForge

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Related Compounds

diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
CID 70489776
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
N-(diethoxyphosphorylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 14030482
2-(methoxycarbonylamino)ethyl 2-[4-(6-methylquinoxalin-2-yl)oxyphenoxy]propanoate
CID 23325154
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 12877616
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554

Frequently Asked Questions

What is the IUPAC name of 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate (CID 70454566) is 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate is COC(=O)NCC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)Cl)cn2)cc1.
What is the InChIKey of 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is XQJFRVXSYXLIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O6/c1-12(10-25-19(27)28-3)29-18(26)13(2)30-15-5-7-16(8-6-15)31-17-9-4-14(11-24-17)20(21,22)23/h4-9,11-13H,10H2,1-3H3,(H,25,27).
What are the key properties of 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate?
1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 458.85 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 70454566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).