5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one

C26H23ClO4 — CID 54708209

IUPAC5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one
SMILESO=C1OC(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)(C2CCCCC2)C(O)=C1O
InChIInChI=1S/C26H23ClO4/c27-21-15-12-16-6-4-5-9-20(16)22(21)17-10-13-19(14-11-17)26(18-7-2-1-3-8-18)24(29)23(28)25(30)31-26/h4-6,9-15,18,28-29H,1-3,7-8H2
InChIKeyCDKXEISKLIAZMO-UHFFFAOYSA-N
MW434.92 g/mol
LogP6.82
Rot. Bonds3

About 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one

5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one (PubChem CID 54708209) has the molecular formula C26H23ClO4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one.

Molecular Properties

Compound Name5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one
PubChem CID54708209
Molecular FormulaC26H23ClO4
Molecular Weight434.92 g/mol
Exact Mass434.13
IUPAC Name5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one
SMILESO=C1OC(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)(C2CCCCC2)C(O)=C1O
InChIInChI=1S/C26H23ClO4/c27-21-15-12-16-6-4-5-9-20(16)22(21)17-10-13-19(14-11-17)26(18-7-2-1-3-8-18)24(29)23(28)25(30)31-26/h4-6,9-15,18,28-29H,1-3,7-8H2
InChIKeyCDKXEISKLIAZMO-UHFFFAOYSA-N
XLogP6.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one?
The IUPAC name of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one (CID 54708209) is 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one.
What is the SMILES notation for 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one?
The canonical SMILES for 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one is O=C1OC(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)(C2CCCCC2)C(O)=C1O.
What is the InChIKey of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one?
The InChIKey is CDKXEISKLIAZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO4/c27-21-15-12-16-6-4-5-9-20(16)22(21)17-10-13-19(14-11-17)26(18-7-2-1-3-8-18)24(29)23(28)25(30)31-26/h4-6,9-15,18,28-29H,1-3,7-8H2.
What are the key properties of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one?
5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one has a molecular weight of 434.92 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloronaphthalen-1-yl)phenyl]-5-cyclohexyl-3,4-dihydroxyfuran-2-one is sourced from PubChem (CID 54708209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).