methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

C18H18F2O7 — CID 71709916

IUPACmethyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)c2cccc(OC(F)F)c2)o1
InChIInChI=1S/C18H18F2O7/c1-24-9-12-7-14(21)16(23)17(26-12)13(8-15(22)25-2)10-4-3-5-11(6-10)27-18(19)20/h3-7,13,18,23H,8-9H2,1-2H3
InChIKeyDQEABBXAUTXWLT-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.79
Rot. Bonds8

About methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 71709916) has the molecular formula C18H18F2O7 and a molecular weight of 384.33 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID71709916
Molecular FormulaC18H18F2O7
Molecular Weight384.33 g/mol
Exact Mass384.10
IUPAC Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)c2cccc(OC(F)F)c2)o1
InChIInChI=1S/C18H18F2O7/c1-24-9-12-7-14(21)16(23)17(26-12)13(8-15(22)25-2)10-4-3-5-11(6-10)27-18(19)20/h3-7,13,18,23H,8-9H2,1-2H3
InChIKeyDQEABBXAUTXWLT-UHFFFAOYSA-N
XLogP2.79
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (CID 71709916) is methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is COCc1cc(=O)c(O)c(C(CC(=O)OC)c2cccc(OC(F)F)c2)o1.
What is the InChIKey of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is DQEABBXAUTXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O7/c1-24-9-12-7-14(21)16(23)17(26-12)13(8-15(22)25-2)10-4-3-5-11(6-10)27-18(19)20/h3-7,13,18,23H,8-9H2,1-2H3.
What are the key properties of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 384.33 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 71709916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).