3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid

C19H15ClO6 — CID 154647322

IUPAC3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
SMILESCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1OCCC(=O)O
InChIInChI=1S/C19H15ClO6/c1-24-15-6-5-11(9-17(15)25-8-7-18(22)23)16-10-14(21)12-3-2-4-13(20)19(12)26-16/h2-6,9-10H,7-8H2,1H3,(H,22,23)
InChIKeyMPCPYWZDNYVYKX-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.98
Rot. Bonds6

About 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid

3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid (PubChem CID 154647322) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
PubChem CID154647322
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Name3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
SMILESCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1OCCC(=O)O
InChIInChI=1S/C19H15ClO6/c1-24-15-6-5-11(9-17(15)25-8-7-18(22)23)16-10-14(21)12-3-2-4-13(20)19(12)26-16/h2-6,9-10H,7-8H2,1H3,(H,22,23)
InChIKeyMPCPYWZDNYVYKX-UHFFFAOYSA-N
XLogP3.98
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid (CID 154647322) is 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid is COc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1OCCC(=O)O.
What is the InChIKey of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid?
The InChIKey is MPCPYWZDNYVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-24-15-6-5-11(9-17(15)25-8-7-18(22)23)16-10-14(21)12-3-2-4-13(20)19(12)26-16/h2-6,9-10H,7-8H2,1H3,(H,22,23).
What are the key properties of 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid?
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid has a molecular weight of 374.78 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 154647322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).