2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid

C18H14O6 — CID 21180140

IUPAC2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
SMILESCC(Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)C(=O)O
InChIInChI=1S/C18H14O6/c1-11(18(20)21)23-13-7-8-14-15(9-13)22-10-16(17(14)19)24-12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
InChIKeyMGCXQMVFHNIFIX-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.44
Rot. Bonds5

About 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid

2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid (PubChem CID 21180140) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
PubChem CID21180140
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
SMILESCC(Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)C(=O)O
InChIInChI=1S/C18H14O6/c1-11(18(20)21)23-13-7-8-14-15(9-13)22-10-16(17(14)19)24-12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
InChIKeyMGCXQMVFHNIFIX-UHFFFAOYSA-N
XLogP3.44
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
3-methyl-2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20984150
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 20992793
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid?
The IUPAC name of 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid (CID 21180140) is 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid?
The canonical SMILES for 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid is CC(Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)C(=O)O.
What is the InChIKey of 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid?
The InChIKey is MGCXQMVFHNIFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-11(18(20)21)23-13-7-8-14-15(9-13)22-10-16(17(14)19)24-12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21).
What are the key properties of 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid?
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid has a molecular weight of 326.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid is sourced from PubChem (CID 21180140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).