1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one

C26H25F2NO3 — CID 169091033

IUPAC1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
SMILESCc1cc(/C=C/c2ccc(OC(F)F)c(OCC3CC3)c2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H25F2NO3/c1-18-13-22(16-29(25(18)30)15-20-5-3-2-4-6-20)10-7-19-11-12-23(32-26(27)28)24(14-19)31-17-21-8-9-21/h2-7,10-14,16,21,26H,8-9,15,17H2,1H3/b10-7+
InChIKeyHRVQLTUNVGHPJT-JXMROGBWSA-N
MW437.49 g/mol
LogP5.77
Rot. Bonds9

About 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one

1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one (PubChem CID 169091033) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
PubChem CID169091033
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
SMILESCc1cc(/C=C/c2ccc(OC(F)F)c(OCC3CC3)c2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H25F2NO3/c1-18-13-22(16-29(25(18)30)15-20-5-3-2-4-6-20)10-7-19-11-12-23(32-26(27)28)24(14-19)31-17-21-8-9-21/h2-7,10-14,16,21,26H,8-9,15,17H2,1H3/b10-7+
InChIKeyHRVQLTUNVGHPJT-JXMROGBWSA-N
XLogP5.77
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one?
The IUPAC name of 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one (CID 169091033) is 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one is Cc1cc(/C=C/c2ccc(OC(F)F)c(OCC3CC3)c2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one?
The InChIKey is HRVQLTUNVGHPJT-JXMROGBWSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-18-13-22(16-29(25(18)30)15-20-5-3-2-4-6-20)10-7-19-11-12-23(32-26(27)28)24(14-19)31-17-21-8-9-21/h2-7,10-14,16,21,26H,8-9,15,17H2,1H3/b10-7+.
What are the key properties of 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one?
1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one has a molecular weight of 437.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one is sourced from PubChem (CID 169091033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).