5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one

C21H15ClO4 — CID 54708208

IUPAC5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one
SMILESCC1(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)OC(=O)C(O)=C1O
InChIInChI=1S/C21H15ClO4/c1-21(19(24)18(23)20(25)26-21)14-9-6-13(7-10-14)17-15-5-3-2-4-12(15)8-11-16(17)22/h2-11,23-24H,1H3
InChIKeyKUWYQIYJGCTDMD-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.26
Rot. Bonds2

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

5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one (PubChem CID 54708208) has the molecular formula C21H15ClO4 and a molecular weight of 366.80 g/mol. Its IUPAC name is 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one
PubChem CID54708208
Molecular FormulaC21H15ClO4
Molecular Weight366.80 g/mol
Exact Mass366.07
IUPAC Name5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one
SMILESCC1(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)OC(=O)C(O)=C1O
InChIInChI=1S/C21H15ClO4/c1-21(19(24)18(23)20(25)26-21)14-9-6-13(7-10-14)17-15-5-3-2-4-12(15)8-11-16(17)22/h2-11,23-24H,1H3
InChIKeyKUWYQIYJGCTDMD-UHFFFAOYSA-N
XLogP5.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.26
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]-3,4-dihydroxy-5-methylfuran-2-one?
The IUPAC name of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one (CID 54708208) is 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one.
What is the SMILES notation for 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
The canonical SMILES for 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one is CC1(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)OC(=O)C(O)=C1O.
What is the InChIKey of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
The InChIKey is KUWYQIYJGCTDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO4/c1-21(19(24)18(23)20(25)26-21)14-9-6-13(7-10-14)17-15-5-3-2-4-12(15)8-11-16(17)22/h2-11,23-24H,1H3.
What are the key properties of 5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one?
5-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-5-methylfuran-2-one has a molecular weight of 366.80 g/mol, XLogP of 5.26, 2 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]-3,4-dihydroxy-5-methylfuran-2-one is sourced from PubChem (CID 54708208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).