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

C20H13ClO4 — CID 54708210

IUPAC2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1OC(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)C(O)=C1O
InChIInChI=1S/C20H13ClO4/c21-15-10-9-11-3-1-2-4-14(11)16(15)12-5-7-13(8-6-12)19-17(22)18(23)20(24)25-19/h1-10,19,22-23H
InChIKeyOIBSTPJQGNAXPX-UHFFFAOYSA-N
MW352.77 g/mol
LogP5.09
Rot. Bonds2

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

2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54708210) has the molecular formula C20H13ClO4 and a molecular weight of 352.77 g/mol. Its IUPAC name is 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID54708210
Molecular FormulaC20H13ClO4
Molecular Weight352.77 g/mol
Exact Mass352.05
IUPAC Name2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1OC(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)C(O)=C1O
InChIInChI=1S/C20H13ClO4/c21-15-10-9-11-3-1-2-4-14(11)16(15)12-5-7-13(8-6-12)19-17(22)18(23)20(24)25-19/h1-10,19,22-23H
InChIKeyOIBSTPJQGNAXPX-UHFFFAOYSA-N
XLogP5.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.77
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one (CID 54708210) is 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one is O=C1OC(c2ccc(-c3c(Cl)ccc4ccccc34)cc2)C(O)=C1O.
What is the InChIKey of 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is OIBSTPJQGNAXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO4/c21-15-10-9-11-3-1-2-4-14(11)16(15)12-5-7-13(8-6-12)19-17(22)18(23)20(24)25-19/h1-10,19,22-23H.
What are the key properties of 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one?
2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 352.77 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloronaphthalen-1-yl)phenyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54708210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).