1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C18H19NO3 — CID 123143174

IUPAC1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(OO)cc3)cc2CCC1C
InChIInChI=1S/C18H19NO3/c1-12-3-4-16-11-15(7-10-18(16)19(12)13(2)20)14-5-8-17(22-21)9-6-14/h5-12,21H,3-4H2,1-2H3
InChIKeyMVJCTLZSQYIOHT-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.89
Rot. Bonds2

About 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 123143174) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID123143174
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(OO)cc3)cc2CCC1C
InChIInChI=1S/C18H19NO3/c1-12-3-4-16-11-15(7-10-18(16)19(12)13(2)20)14-5-8-17(22-21)9-6-14/h5-12,21H,3-4H2,1-2H3
InChIKeyMVJCTLZSQYIOHT-UHFFFAOYSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-6-[4-(aminomethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71291078
1-(2,6-dimethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 162374357
tert-butyl N-[2-[[2-[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetyl]amino]ethyl]carbamate
CID 129145057
methyl 6-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 129145240
1-[6-[5-(aminomethyl)thiophen-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 162374448
5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide
CID 129145250
ethane;1-[(2S)-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;(Z)-pent-2-en-2-amine
CID 144853632
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123310825
(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate
CID 22633597
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767
ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate
CID 144546644
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 123143174) is 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(OO)cc3)cc2CCC1C.
What is the InChIKey of 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MVJCTLZSQYIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-3-4-16-11-15(7-10-18(16)19(12)13(2)20)14-5-8-17(22-21)9-6-14/h5-12,21H,3-4H2,1-2H3.
What are the key properties of 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 297.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-hydroperoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 123143174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).