(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one

C21H13ClO3 — CID 54682555

IUPAC(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one
SMILESO=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
InChIKeyPLGHLEBIWUQEPR-PDGQHHTCSA-N
MW348.79 g/mol
LogP5.36
Rot. Bonds2

About (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one

(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one (PubChem CID 54682555) has the molecular formula C21H13ClO3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one
PubChem CID54682555
Molecular FormulaC21H13ClO3
Molecular Weight348.79 g/mol
Exact Mass348.06
IUPAC Name(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one
SMILESO=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
InChIKeyPLGHLEBIWUQEPR-PDGQHHTCSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one?
The IUPAC name of (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one (CID 54682555) is (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one.
What is the SMILES notation for (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one?
The canonical SMILES for (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one is O=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one?
The InChIKey is PLGHLEBIWUQEPR-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-.
What are the key properties of (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one?
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one has a molecular weight of 348.79 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one is sourced from PubChem (CID 54682555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).