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

C22H18O4 — CID 54718588

IUPAC3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one
SMILESCc1cc(-c2ccc(C3(C)OC(=O)C(O)=C3O)cc2)c2ccccc2c1
InChIInChI=1S/C22H18O4/c1-13-11-15-5-3-4-6-17(15)18(12-13)14-7-9-16(10-8-14)22(2)20(24)19(23)21(25)26-22/h3-12,23-24H,1-2H3
InChIKeyYOPKFKMJVCBQRI-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.91
Rot. Bonds2

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

3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one (PubChem CID 54718588) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one
PubChem CID54718588
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one
SMILESCc1cc(-c2ccc(C3(C)OC(=O)C(O)=C3O)cc2)c2ccccc2c1
InChIInChI=1S/C22H18O4/c1-13-11-15-5-3-4-6-17(15)18(12-13)14-7-9-16(10-8-14)22(2)20(24)19(23)21(25)26-22/h3-12,23-24H,1-2H3
InChIKeyYOPKFKMJVCBQRI-UHFFFAOYSA-N
XLogP4.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
The IUPAC name of 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one (CID 54718588) is 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
The canonical SMILES for 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one is Cc1cc(-c2ccc(C3(C)OC(=O)C(O)=C3O)cc2)c2ccccc2c1.
What is the InChIKey of 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
The InChIKey is YOPKFKMJVCBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-13-11-15-5-3-4-6-17(15)18(12-13)14-7-9-16(10-8-14)22(2)20(24)19(23)21(25)26-22/h3-12,23-24H,1-2H3.
What are the key properties of 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one has a molecular weight of 346.38 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-methyl-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one is sourced from PubChem (CID 54718588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).