ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate

C23H24O6 — CID 167497930

IUPACethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOCC(Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)OCC
InChIInChI=1S/C23H24O6/c1-4-26-14-21(23(25)27-5-2)28-16-10-11-18-19(13-22(24)29-20(18)12-16)17-9-7-6-8-15(17)3/h6-13,21H,4-5,14H2,1-3H3
InChIKeyXBFXOVLPYSQQIV-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.12
Rot. Bonds8

About ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate

ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 167497930) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID167497930
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Nameethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOCC(Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)OCC
InChIInChI=1S/C23H24O6/c1-4-26-14-21(23(25)27-5-2)28-16-10-11-18-19(13-22(24)29-20(18)12-16)17-9-7-6-8-15(17)3/h6-13,21H,4-5,14H2,1-3H3
InChIKeyXBFXOVLPYSQQIV-UHFFFAOYSA-N
XLogP4.12
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497978
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxy-N-pyridin-2-ylpropanamide
CID 138490882
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate (CID 167497930) is ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate is CCOCC(Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is XBFXOVLPYSQQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-26-14-21(23(25)27-5-2)28-16-10-11-18-19(13-22(24)29-20(18)12-16)17-9-7-6-8-15(17)3/h6-13,21H,4-5,14H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate?
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 396.44 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 167497930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).