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

C27H19ClO4 — CID 54708211

IUPAC5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one
SMILESCc1cc(-c2ccc(C3(c4ccc(Cl)cc4)OC(=O)C(O)=C3O)cc2)c2ccccc2c1
InChIInChI=1S/C27H19ClO4/c1-16-14-18-4-2-3-5-22(18)23(15-16)17-6-8-19(9-7-17)27(20-10-12-21(28)13-11-20)25(30)24(29)26(31)32-27/h2-15,29-30H,1H3
InChIKeyXCNDJSCKGCIZCO-UHFFFAOYSA-N
MW442.90 g/mol
LogP6.60
Rot. Bonds3

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

5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one (PubChem CID 54708211) has the molecular formula C27H19ClO4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one
PubChem CID54708211
Molecular FormulaC27H19ClO4
Molecular Weight442.90 g/mol
Exact Mass442.10
IUPAC Name5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one
SMILESCc1cc(-c2ccc(C3(c4ccc(Cl)cc4)OC(=O)C(O)=C3O)cc2)c2ccccc2c1
InChIInChI=1S/C27H19ClO4/c1-16-14-18-4-2-3-5-22(18)23(15-16)17-6-8-19(9-7-17)27(20-10-12-21(28)13-11-20)25(30)24(29)26(31)32-27/h2-15,29-30H,1H3
InChIKeyXCNDJSCKGCIZCO-UHFFFAOYSA-N
XLogP6.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
The IUPAC name of 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one (CID 54708211) is 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one is Cc1cc(-c2ccc(C3(c4ccc(Cl)cc4)OC(=O)C(O)=C3O)cc2)c2ccccc2c1.
What is the InChIKey of 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
The InChIKey is XCNDJSCKGCIZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClO4/c1-16-14-18-4-2-3-5-22(18)23(15-16)17-6-8-19(9-7-17)27(20-10-12-21(28)13-11-20)25(30)24(29)26(31)32-27/h2-15,29-30H,1H3.
What are the key properties of 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one?
5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one has a molecular weight of 442.90 g/mol, XLogP of 6.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3,4-dihydroxy-5-[4-(3-methylnaphthalen-1-yl)phenyl]furan-2-one is sourced from PubChem (CID 54708211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).