2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione

C20H17F2NO3 — CID 166562933

IUPAC2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione
SMILESCOc1cnc(CC2=C(C)C(=O)c3ccccc3C2=O)cc1C(C)(F)F
InChIInChI=1S/C20H17F2NO3/c1-11-15(19(25)14-7-5-4-6-13(14)18(11)24)8-12-9-16(20(2,21)22)17(26-3)10-23-12/h4-7,9-10H,8H2,1-3H3
InChIKeyDNLBMBTWYIDRKD-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.14
Rot. Bonds4

About 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione

2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 166562933) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione
PubChem CID166562933
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione
SMILESCOc1cnc(CC2=C(C)C(=O)c3ccccc3C2=O)cc1C(C)(F)F
InChIInChI=1S/C20H17F2NO3/c1-11-15(19(25)14-7-5-4-6-13(14)18(11)24)8-12-9-16(20(2,21)22)17(26-3)10-23-12/h4-7,9-10H,8H2,1-3H3
InChIKeyDNLBMBTWYIDRKD-UHFFFAOYSA-N
XLogP4.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione (CID 166562933) is 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione is COc1cnc(CC2=C(C)C(=O)c3ccccc3C2=O)cc1C(C)(F)F.
What is the InChIKey of 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is DNLBMBTWYIDRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-11-15(19(25)14-7-5-4-6-13(14)18(11)24)8-12-9-16(20(2,21)22)17(26-3)10-23-12/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione?
2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 357.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-difluoroethyl)-5-methoxy-2-pyridinyl]methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 166562933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).