3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid

C24H17ClO5 — CID 11223916

IUPAC3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid
SMILESO=C1OCC(c2cccc(C(=O)O)c2)=C1c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C24H17ClO5/c25-18-9-10-21(29-13-15-5-2-1-3-6-15)19(12-18)22-20(14-30-24(22)28)16-7-4-8-17(11-16)23(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyZGHNPGKVIJMFBN-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.08
Rot. Bonds6

About 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid

3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid (PubChem CID 11223916) has the molecular formula C24H17ClO5 and a molecular weight of 420.85 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid
PubChem CID11223916
Molecular FormulaC24H17ClO5
Molecular Weight420.85 g/mol
Exact Mass420.08
IUPAC Name3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid
SMILESO=C1OCC(c2cccc(C(=O)O)c2)=C1c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C24H17ClO5/c25-18-9-10-21(29-13-15-5-2-1-3-6-15)19(12-18)22-20(14-30-24(22)28)16-7-4-8-17(11-16)23(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyZGHNPGKVIJMFBN-UHFFFAOYSA-N
XLogP5.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid?
The IUPAC name of 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid (CID 11223916) is 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid.
What is the SMILES notation for 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid?
The canonical SMILES for 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid is O=C1OCC(c2cccc(C(=O)O)c2)=C1c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid?
The InChIKey is ZGHNPGKVIJMFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO5/c25-18-9-10-21(29-13-15-5-2-1-3-6-15)19(12-18)22-20(14-30-24(22)28)16-7-4-8-17(11-16)23(26)27/h1-12H,13-14H2,(H,26,27).
What are the key properties of 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid?
3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid has a molecular weight of 420.85 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-3-yl]benzoic acid is sourced from PubChem (CID 11223916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).