methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

C24H26N2O7 — CID 97425401

IUPACmethyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O
InChIInChI=1S/C24H26N2O7/c1-29-16-6-4-14(5-7-16)10-18-22(24(28)26-25-18)17(13-21(27)31-3)15-11-19(30-2)23-20(12-15)32-8-9-33-23/h4-7,11-12,17H,8-10,13H2,1-3H3,(H2,25,26,28)/t17-/m1/s1
InChIKeyBNYNLDGWGUPAEL-QGZVFWFLSA-N
MW454.48 g/mol
LogP2.78
Rot. Bonds8

About methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (PubChem CID 97425401) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
PubChem CID97425401
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Namemethyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O
InChIInChI=1S/C24H26N2O7/c1-29-16-6-4-14(5-7-16)10-18-22(24(28)26-25-18)17(13-21(27)31-3)15-11-19(30-2)23-20(12-15)32-8-9-33-23/h4-7,11-12,17H,8-10,13H2,1-3H3,(H2,25,26,28)/t17-/m1/s1
InChIKeyBNYNLDGWGUPAEL-QGZVFWFLSA-N
XLogP2.78
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The IUPAC name of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (CID 97425401) is methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The canonical SMILES for methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The InChIKey is BNYNLDGWGUPAEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-29-16-6-4-14(5-7-16)10-18-22(24(28)26-25-18)17(13-21(27)31-3)15-11-19(30-2)23-20(12-15)32-8-9-33-23/h4-7,11-12,17H,8-10,13H2,1-3H3,(H2,25,26,28)/t17-/m1/s1.
What are the key properties of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate has a molecular weight of 454.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is sourced from PubChem (CID 97425401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).