6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione

C26H21NO5 — CID 127253469

IUPAC6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc(OCC(O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C26H21NO5/c1-31-17-10-12-18(13-11-17)32-15-16(28)14-27-24-20-7-3-4-8-21(20)25(29)23(24)19-6-2-5-9-22(19)26(27)30/h2-13,16,28H,14-15H2,1H3
InChIKeyDIHGLTSVRIVBGL-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.66
Rot. Bonds6

About 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione

6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127253469) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127253469
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc(OCC(O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C26H21NO5/c1-31-17-10-12-18(13-11-17)32-15-16(28)14-27-24-20-7-3-4-8-21(20)25(29)23(24)19-6-2-5-9-22(19)26(27)30/h2-13,16,28H,14-15H2,1H3
InChIKeyDIHGLTSVRIVBGL-UHFFFAOYSA-N
XLogP3.66
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
CID 118710593
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
6-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 132968815
6-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127254868
6-[(3-methoxyphenyl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 2826365
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
6-[2-(2-hydroxyethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 67872285
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propoxy]isoindole-1,3-dione
CID 715638
3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 122179148
6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione
CID 122179159
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127253469) is 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione is COc1ccc(OCC(O)Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is DIHGLTSVRIVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-31-17-10-12-18(13-11-17)32-15-16(28)14-27-24-20-7-3-4-8-21(20)25(29)23(24)19-6-2-5-9-22(19)26(27)30/h2-13,16,28H,14-15H2,1H3.
What are the key properties of 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione?
6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 427.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-(4-methoxyphenoxy)propyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127253469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).