(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one

C22H24O3 — CID 118199584

IUPAC(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc([C@H](C)C(=O)c2ccc3c(c2)C=CC(C)(C)O3)ccc1C
InChIInChI=1S/C22H24O3/c1-14-6-7-16(13-20(14)24-5)15(2)21(23)18-8-9-19-17(12-18)10-11-22(3,4)25-19/h6-13,15H,1-5H3/t15-/m0/s1
InChIKeyALLFJGARIPJFGQ-HNNXBMFYSA-N
MW336.43 g/mol
LogP5.17
Rot. Bonds4

About (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one

(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one (PubChem CID 118199584) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
PubChem CID118199584
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc([C@H](C)C(=O)c2ccc3c(c2)C=CC(C)(C)O3)ccc1C
InChIInChI=1S/C22H24O3/c1-14-6-7-16(13-20(14)24-5)15(2)21(23)18-8-9-19-17(12-18)10-11-22(3,4)25-19/h6-13,15H,1-5H3/t15-/m0/s1
InChIKeyALLFJGARIPJFGQ-HNNXBMFYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one (CID 118199584) is (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one is COc1cc([C@H](C)C(=O)c2ccc3c(c2)C=CC(C)(C)O3)ccc1C.
What is the InChIKey of (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one?
The InChIKey is ALLFJGARIPJFGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24O3/c1-14-6-7-16(13-20(14)24-5)15(2)21(23)18-8-9-19-17(12-18)10-11-22(3,4)25-19/h6-13,15H,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one?
(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one has a molecular weight of 336.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one is sourced from PubChem (CID 118199584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).