propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate

C27H24O6 — CID 4106290

IUPACpropyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
SMILESCCCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1
InChIInChI=1S/C27H24O6/c1-3-15-30-27(29)18(2)32-22-13-14-23-24(16-22)31-17-25(26(23)28)33-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,16-18H,3,15H2,1-2H3
InChIKeyGQKBLBGYMJPENJ-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.97
Rot. Bonds8

About propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate

propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate (PubChem CID 4106290) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namepropyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
PubChem CID4106290
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Namepropyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
SMILESCCCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1
InChIInChI=1S/C27H24O6/c1-3-15-30-27(29)18(2)32-22-13-14-23-24(16-22)31-17-25(26(23)28)33-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,16-18H,3,15H2,1-2H3
InChIKeyGQKBLBGYMJPENJ-UHFFFAOYSA-N
XLogP5.97
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2790895
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
2-ethoxyethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 3358856
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate?
The IUPAC name of propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate (CID 4106290) is propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate.
What is the SMILES notation for propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate?
The canonical SMILES for propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate is CCCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1.
What is the InChIKey of propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate?
The InChIKey is GQKBLBGYMJPENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-3-15-30-27(29)18(2)32-22-13-14-23-24(16-22)31-17-25(26(23)28)33-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,16-18H,3,15H2,1-2H3.
What are the key properties of propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate?
propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate has a molecular weight of 444.48 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 4106290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).