7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one

C22H20O4 — CID 7967815

IUPAC7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccc4c(c3)CCC4)ccc12
InChIInChI=1S/C22H20O4/c1-13-10-21(23)26-20-12-18(8-9-19(13)20)25-14(2)22(24)17-7-6-15-4-3-5-16(15)11-17/h6-12,14H,3-5H2,1-2H3/t14-/m0/s1
InChIKeyQPOQPKFEXBDMGE-AWEZNQCLSA-N
MW348.40 g/mol
LogP4.24
Rot. Bonds4

About 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one

7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one (PubChem CID 7967815) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
PubChem CID7967815
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccc4c(c3)CCC4)ccc12
InChIInChI=1S/C22H20O4/c1-13-10-21(23)26-20-12-18(8-9-19(13)20)25-14(2)22(24)17-7-6-15-4-3-5-16(15)11-17/h6-12,14H,3-5H2,1-2H3/t14-/m0/s1
InChIKeyQPOQPKFEXBDMGE-AWEZNQCLSA-N
XLogP4.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844075
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
7-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967871
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(2R)-2-dibenzofuran-2-yloxy-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 42554771
(2R)-2-(4-acetylphenoxy)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7763733
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-methylphenyl)propan-1-one
CID 43411837
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
7-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 1178038
N,N-dicyclohexyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191715
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one (CID 7967815) is 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccc4c(c3)CCC4)ccc12.
What is the InChIKey of 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
The InChIKey is QPOQPKFEXBDMGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20O4/c1-13-10-21(23)26-20-12-18(8-9-19(13)20)25-14(2)22(24)17-7-6-15-4-3-5-16(15)11-17/h6-12,14H,3-5H2,1-2H3/t14-/m0/s1.
What are the key properties of 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one?
7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 7967815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).