(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one

C21H24O3 — CID 11846077

IUPAC(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
SMILESCc1ccc2c(c1)[C@@](C)(CCCOCc1ccccc1)CC(=O)O2
InChIInChI=1S/C21H24O3/c1-16-9-10-19-18(13-16)21(2,14-20(22)24-19)11-6-12-23-15-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPDLUOYUNRPTKAW-NRFANRHFSA-N
MW324.42 g/mol
LogP4.56
Rot. Bonds6

About (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one

(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one (PubChem CID 11846077) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one.

Molecular Properties

Compound Name(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
PubChem CID11846077
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
SMILESCc1ccc2c(c1)[C@@](C)(CCCOCc1ccccc1)CC(=O)O2
InChIInChI=1S/C21H24O3/c1-16-9-10-19-18(13-16)21(2,14-20(22)24-19)11-6-12-23-15-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyPDLUOYUNRPTKAW-NRFANRHFSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
ethyl 4-methyl-2-oxo-6-phenylmethoxy-3H-chromene-4-carboxylate
CID 11302231
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945
7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid
CID 171529627
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
CID 86245402
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765

Frequently Asked Questions

What is the IUPAC name of (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one?
The IUPAC name of (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one (CID 11846077) is (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one.
What is the SMILES notation for (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one?
The canonical SMILES for (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one is Cc1ccc2c(c1)[C@@](C)(CCCOCc1ccccc1)CC(=O)O2.
What is the InChIKey of (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one?
The InChIKey is PDLUOYUNRPTKAW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24O3/c1-16-9-10-19-18(13-16)21(2,14-20(22)24-19)11-6-12-23-15-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one?
(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one has a molecular weight of 324.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one is sourced from PubChem (CID 11846077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).