4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid

C21H19ClO6 — CID 146459946

IUPAC4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1C
InChIInChI=1S/C21H19ClO6/c1-12-9-14(18(11-17(12)26-2)27-8-4-7-20(24)25)19-10-16(23)13-5-3-6-15(22)21(13)28-19/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,24,25)
InChIKeyYIWCQYYUAICRES-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.67
Rot. Bonds7

About 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid

4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid (PubChem CID 146459946) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
PubChem CID146459946
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
SMILESCOc1cc(OCCCC(=O)O)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1C
InChIInChI=1S/C21H19ClO6/c1-12-9-14(18(11-17(12)26-2)27-8-4-7-20(24)25)19-10-16(23)13-5-3-6-15(22)21(13)28-19/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,24,25)
InChIKeyYIWCQYYUAICRES-UHFFFAOYSA-N
XLogP4.67
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid?
The IUPAC name of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid (CID 146459946) is 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid is COc1cc(OCCCC(=O)O)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1C.
What is the InChIKey of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid?
The InChIKey is YIWCQYYUAICRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-12-9-14(18(11-17(12)26-2)27-8-4-7-20(24)25)19-10-16(23)13-5-3-6-15(22)21(13)28-19/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid?
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid has a molecular weight of 402.83 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid is sourced from PubChem (CID 146459946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).