5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione

C32H35NO5 — CID 162821928

IUPAC5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
SMILESO=C(CCc1ccc(O)c2c1CCCO2)CC(=O)C1C=Cc2[nH]ccc2C1CCCCc1cccc(O)c1
InChIInChI=1S/C32H35NO5/c34-23-7-3-6-21(19-23)5-1-2-8-26-27-16-17-33-29(27)14-13-28(26)31(37)20-24(35)12-10-22-11-15-30(36)32-25(22)9-4-18-38-32/h3,6-7,11,13-17,19,26,28,33-34,36H,1-2,4-5,8-10,12,18,20H2
InChIKeyBPXLZGWUZOBTKT-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.05
Rot. Bonds11

About 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione

5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione (PubChem CID 162821928) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione.

Molecular Properties

Compound Name5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
PubChem CID162821928
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
SMILESO=C(CCc1ccc(O)c2c1CCCO2)CC(=O)C1C=Cc2[nH]ccc2C1CCCCc1cccc(O)c1
InChIInChI=1S/C32H35NO5/c34-23-7-3-6-21(19-23)5-1-2-8-26-27-16-17-33-29(27)14-13-28(26)31(37)20-24(35)12-10-22-11-15-30(36)32-25(22)9-4-18-38-32/h3,6-7,11,13-17,19,26,28,33-34,36H,1-2,4-5,8-10,12,18,20H2
InChIKeyBPXLZGWUZOBTKT-UHFFFAOYSA-N
XLogP6.05
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
The IUPAC name of 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione (CID 162821928) is 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione.
What is the SMILES notation for 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
The canonical SMILES for 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione is O=C(CCc1ccc(O)c2c1CCCO2)CC(=O)C1C=Cc2[nH]ccc2C1CCCCc1cccc(O)c1.
What is the InChIKey of 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
The InChIKey is BPXLZGWUZOBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c34-23-7-3-6-21(19-23)5-1-2-8-26-27-16-17-33-29(27)14-13-28(26)31(37)20-24(35)12-10-22-11-15-30(36)32-25(22)9-4-18-38-32/h3,6-7,11,13-17,19,26,28,33-34,36H,1-2,4-5,8-10,12,18,20H2.
What are the key properties of 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione is sourced from PubChem (CID 162821928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).