6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one

C57H48F2O3 — CID 158647887

IUPAC6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESC.Cc1ccc(C#Cc2ccc3c(c2)CCCC3=O)cc1.Cc1cccc(C#Cc2ccc3c(c2)CCCC3=O)c1.O=C1CCCc2cc(C#Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/2C19H16O.C18H12F2O.CH4/c1-14-4-2-5-15(12-14)8-9-16-10-11-18-17(13-16)6-3-7-19(18)20;1-14-5-7-15(8-6-14)9-10-16-11-12-18-17(13-16)3-2-4-19(18)20;19-15-9-13(10-16(20)11-15)5-4-12-6-7-17-14(8-12)2-1-3-18(17)21;/h2,4-5,10-13H,3,6-7H2,1H3;5-8,11-13H,2-4H2,1H3;6-11H,1-3H2;1H4
InChIKeyIBEREUZRNFNMHO-UHFFFAOYSA-N
MW819.00 g/mol
LogP12.35
Rot. Bonds

About 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one

6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158647887) has the molecular formula C57H48F2O3 and a molecular weight of 819.00 g/mol. Its IUPAC name is 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID158647887
Molecular FormulaC57H48F2O3
Molecular Weight819.00 g/mol
Exact Mass818.36
IUPAC Name6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESC.Cc1ccc(C#Cc2ccc3c(c2)CCCC3=O)cc1.Cc1cccc(C#Cc2ccc3c(c2)CCCC3=O)c1.O=C1CCCc2cc(C#Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/2C19H16O.C18H12F2O.CH4/c1-14-4-2-5-15(12-14)8-9-16-10-11-18-17(13-16)6-3-7-19(18)20;1-14-5-7-15(8-6-14)9-10-16-11-12-18-17(13-16)3-2-4-19(18)20;19-15-9-13(10-16(20)11-15)5-4-12-6-7-17-14(8-12)2-1-3-18(17)21;/h2,4-5,10-13H,3,6-7H2,1H3;5-8,11-13H,2-4H2,1H3;6-11H,1-3H2;1H4
InChIKeyIBEREUZRNFNMHO-UHFFFAOYSA-N
XLogP12.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.00
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one (CID 158647887) is 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one is C.Cc1ccc(C#Cc2ccc3c(c2)CCCC3=O)cc1.Cc1cccc(C#Cc2ccc3c(c2)CCCC3=O)c1.O=C1CCCc2cc(C#Cc3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IBEREUZRNFNMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O.C18H12F2O.CH4/c1-14-4-2-5-15(12-14)8-9-16-10-11-18-17(13-16)6-3-7-19(18)20;1-14-5-7-15(8-6-14)9-10-16-11-12-18-17(13-16)3-2-4-19(18)20;19-15-9-13(10-16(20)11-15)5-4-12-6-7-17-14(8-12)2-1-3-18(17)21;/h2,4-5,10-13H,3,6-7H2,1H3;5-8,11-13H,2-4H2,1H3;6-11H,1-3H2;1H4.
What are the key properties of 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 819.00 g/mol, XLogP of 12.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-difluorophenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;methane;6-[2-(3-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one;6-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158647887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).