7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one

C20H18O5 — CID 7967902

IUPAC7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
SMILESCOc1ccc(C(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H18O5/c1-12-10-19(21)25-18-11-16(8-9-17(12)18)24-13(2)20(22)14-4-6-15(23-3)7-5-14/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyWCXUZCUGQLTVHQ-ZDUSSCGKSA-N
MW338.36 g/mol
LogP3.76
Rot. Bonds5

About 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one

7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one (PubChem CID 7967902) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
PubChem CID7967902
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
SMILESCOc1ccc(C(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H18O5/c1-12-10-19(21)25-18-11-16(8-9-17(12)18)24-13(2)20(22)14-4-6-15(23-3)7-5-14/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyWCXUZCUGQLTVHQ-ZDUSSCGKSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967871
7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967815
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
4-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzamide
CID 7967896
methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7967914

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one (CID 7967902) is 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one is COc1ccc(C(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The InChIKey is WCXUZCUGQLTVHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18O5/c1-12-10-19(21)25-18-11-16(8-9-17(12)18)24-13(2)20(22)14-4-6-15(23-3)7-5-14/h4-11,13H,1-3H3/t13-/m0/s1.
What are the key properties of 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one has a molecular weight of 338.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 7967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).