methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

C26H28F2N2O5 — CID 91639631

IUPACmethyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
SMILESCOC(=O)CC(c1cccc(OC(F)F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O
InChIInChI=1S/C26H28F2N2O5/c1-26(2)10-9-17-11-15(7-8-21(17)35-26)12-20-23(24(32)30-29-20)19(14-22(31)33-3)16-5-4-6-18(13-16)34-25(27)28/h4-8,11,13,19,25H,9-10,12,14H2,1-3H3,(H2,29,30,32)
InChIKeyIQWIUHKJBZIIFQ-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.69
Rot. Bonds8

About methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (PubChem CID 91639631) has the molecular formula C26H28F2N2O5 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
PubChem CID91639631
Molecular FormulaC26H28F2N2O5
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
SMILESCOC(=O)CC(c1cccc(OC(F)F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O
InChIInChI=1S/C26H28F2N2O5/c1-26(2)10-9-17-11-15(7-8-21(17)35-26)12-20-23(24(32)30-29-20)19(14-22(31)33-3)16-5-4-6-18(13-16)34-25(27)28/h4-8,11,13,19,25H,9-10,12,14H2,1-3H3,(H2,29,30,32)
InChIKeyIQWIUHKJBZIIFQ-UHFFFAOYSA-N
XLogP4.69
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (CID 91639631) is methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is COC(=O)CC(c1cccc(OC(F)F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O.
What is the InChIKey of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The InChIKey is IQWIUHKJBZIIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O5/c1-26(2)10-9-17-11-15(7-8-21(17)35-26)12-20-23(24(32)30-29-20)19(14-22(31)33-3)16-5-4-6-18(13-16)34-25(27)28/h4-8,11,13,19,25H,9-10,12,14H2,1-3H3,(H2,29,30,32).
What are the key properties of methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate has a molecular weight of 486.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is sourced from PubChem (CID 91639631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).