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

C24H17ClO5 — CID 11154379

IUPAC3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
SMILESO=C1OCC(c2cc(Cl)ccc2OCc2ccccc2)=C1c1cccc(C(=O)O)c1
InChIInChI=1S/C24H17ClO5/c25-18-9-10-21(29-13-15-5-2-1-3-6-15)19(12-18)20-14-30-24(28)22(20)16-7-4-8-17(11-16)23(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyPDNMYVBWSATOME-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.08
Rot. Bonds6

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

3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid (PubChem CID 11154379) has the molecular formula C24H17ClO5 and a molecular weight of 420.85 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
PubChem CID11154379
Molecular FormulaC24H17ClO5
Molecular Weight420.85 g/mol
Exact Mass420.08
IUPAC Name3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
SMILESO=C1OCC(c2cc(Cl)ccc2OCc2ccccc2)=C1c1cccc(C(=O)O)c1
InChIInChI=1S/C24H17ClO5/c25-18-9-10-21(29-13-15-5-2-1-3-6-15)19(12-18)20-14-30-24(28)22(20)16-7-4-8-17(11-16)23(26)27/h1-12H,13-14H2,(H,26,27)
InChIKeyPDNMYVBWSATOME-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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Related Compounds

4-bromo-3-(5-chloro-2-phenylmethoxyphenyl)-2H-furan-5-one
CID 59840785
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
CID 90751599
3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid
CID 90836434
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
CID 21112963
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916
2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyridine
CID 70971545

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid?
The IUPAC name of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid (CID 11154379) is 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid?
The canonical SMILES for 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid is O=C1OCC(c2cc(Cl)ccc2OCc2ccccc2)=C1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid?
The InChIKey is PDNMYVBWSATOME-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)20-14-30-24(28)22(20)16-7-4-8-17(11-16)23(26)27/h1-12H,13-14H2,(H,26,27).
What are the key properties of 3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid?
3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-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-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid is sourced from PubChem (CID 11154379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).