2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid

C18H13ClO5 — CID 2792629

IUPAC2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
SMILESCC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)O
InChIInChI=1S/C18H13ClO5/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,21,22)
InChIKeyCTMABIYOLDOKQE-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.97
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid

2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid (PubChem CID 2792629) has the molecular formula C18H13ClO5 and a molecular weight of 344.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
PubChem CID2792629
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Name2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
SMILESCC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)O
InChIInChI=1S/C18H13ClO5/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,21,22)
InChIKeyCTMABIYOLDOKQE-UHFFFAOYSA-N
XLogP3.97
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 147068977
cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate
CID 2788889
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
(2S)-2-[4-[5,7-bis[(1R)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121208
(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121207
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
CID 147068976
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
CID 125121099
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid (CID 2792629) is 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid is CC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid?
The InChIKey is CTMABIYOLDOKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,21,22).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid?
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid has a molecular weight of 344.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid is sourced from PubChem (CID 2792629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).