1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C22H27NO4 — CID 51927189

IUPAC1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1c2ccccc2CC[C@@H]1C
InChIInChI=1S/C22H27NO4/c1-15-8-9-17-6-4-5-7-20(17)23(15)13-19(25)14-27-21-11-10-18(16(2)24)12-22(21)26-3/h4-7,10-12,15,19,25H,8-9,13-14H2,1-3H3/t15-,19-/m0/s1
InChIKeyPDVIIHMYGIGSKM-KXBFYZLASA-N
MW369.46 g/mol
LogP3.48
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 51927189) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID51927189
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1c2ccccc2CC[C@@H]1C
InChIInChI=1S/C22H27NO4/c1-15-8-9-17-6-4-5-7-20(17)23(15)13-19(25)14-27-21-11-10-18(16(2)24)12-22(21)26-3/h4-7,10-12,15,19,25H,8-9,13-14H2,1-3H3/t15-,19-/m0/s1
InChIKeyPDVIIHMYGIGSKM-KXBFYZLASA-N
XLogP3.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 94488286
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1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 17472543
1-[4-[2-hydroxy-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 51271270
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone
CID 55461908
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 51927189) is 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1c2ccccc2CC[C@@H]1C.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is PDVIIHMYGIGSKM-KXBFYZLASA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-8-9-17-6-4-5-7-20(17)23(15)13-19(25)14-27-21-11-10-18(16(2)24)12-22(21)26-3/h4-7,10-12,15,19,25H,8-9,13-14H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 369.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 51927189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).