methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate

C20H18O5 — CID 23987620

IUPACmethyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate
SMILESCCC(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)C(=O)OC
InChIInChI=1S/C20H18O5/c1-3-17(20(22)23-2)25-14-9-10-15-18(11-14)24-12-16(19(15)21)13-7-5-4-6-8-13/h4-12,17H,3H2,1-2H3
InChIKeyIODFYUAWQLEDHQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate

methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate (PubChem CID 23987620) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate
PubChem CID23987620
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate
SMILESCCC(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)C(=O)OC
InChIInChI=1S/C20H18O5/c1-3-17(20(22)23-2)25-14-9-10-15-18(11-14)24-12-16(19(15)21)13-7-5-4-6-8-13/h4-12,17H,3H2,1-2H3
InChIKeyIODFYUAWQLEDHQ-UHFFFAOYSA-N
XLogP3.79
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 127028434
N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 45371498
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 127029051
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate?
The IUPAC name of methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate (CID 23987620) is methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate.
What is the SMILES notation for methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate?
The canonical SMILES for methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate is CCC(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)C(=O)OC.
What is the InChIKey of methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate?
The InChIKey is IODFYUAWQLEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-17(20(22)23-2)25-14-9-10-15-18(11-14)24-12-16(19(15)21)13-7-5-4-6-8-13/h4-12,17H,3H2,1-2H3.
What are the key properties of methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate?
methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate has a molecular weight of 338.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-3-phenylchromen-7-yl)oxybutanoate is sourced from PubChem (CID 23987620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).