3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione

C28H27NO4 — CID 10343248

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
SMILESO=C1CC(CCc2ccc(O)cc2)(c2ccccc2)OC(=O)C1N1CCCc2ccccc21
InChIInChI=1S/C28H27NO4/c30-23-14-12-20(13-15-23)16-17-28(22-9-2-1-3-10-22)19-25(31)26(27(32)33-28)29-18-6-8-21-7-4-5-11-24(21)29/h1-5,7,9-15,26,30H,6,8,16-19H2
InChIKeyWJKFGMSJNKABKR-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.56
Rot. Bonds5

About 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione

3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione (PubChem CID 10343248) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
PubChem CID10343248
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
SMILESO=C1CC(CCc2ccc(O)cc2)(c2ccccc2)OC(=O)C1N1CCCc2ccccc21
InChIInChI=1S/C28H27NO4/c30-23-14-12-20(13-15-23)16-17-28(22-9-2-1-3-10-22)19-25(31)26(27(32)33-28)29-18-6-8-21-7-4-5-11-24(21)29/h1-5,7,9-15,26,30H,6,8,16-19H2
InChIKeyWJKFGMSJNKABKR-UHFFFAOYSA-N
XLogP4.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
CID 54004534
4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
CID 54682301
6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione
CID 90748293
5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanoic acid
CID 91895558
N-(3-phenylpropyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108990483
N-(3-phenylpropyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69224185
6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10309784
1-(3,4-dihydro-2H-quinolin-1-yl)-2,3-dihydro-1H-inden-5-ol
CID 107684922
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
2-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxyphenyl)acetic acid
CID 84750442
2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentane-1-carboxylic acid
CID 63068563
5-benzylsulfanyl-4-hydroxy-2-(2-morpholin-4-ylethyl)-2-phenyl-3H-pyran-6-one
CID 54721715

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione (CID 10343248) is 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione is O=C1CC(CCc2ccc(O)cc2)(c2ccccc2)OC(=O)C1N1CCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The InChIKey is WJKFGMSJNKABKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c30-23-14-12-20(13-15-23)16-17-28(22-9-2-1-3-10-22)19-25(31)26(27(32)33-28)29-18-6-8-21-7-4-5-11-24(21)29/h1-5,7,9-15,26,30H,6,8,16-19H2.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione has a molecular weight of 441.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione is sourced from PubChem (CID 10343248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).