1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one

C44H36N2O6 — CID 169008050

IUPAC1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one
SMILESO=C1N(CCCCN2C(=O)C(c3ccc(O)cc3)(c3ccc(O)cc3)c3ccccc32)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C44H36N2O6/c47-33-19-11-29(12-20-33)43(30-13-21-34(48)22-14-30)37-7-1-3-9-39(37)45(41(43)51)27-5-6-28-46-40-10-4-2-8-38(40)44(42(46)52,31-15-23-35(49)24-16-31)32-17-25-36(50)26-18-32/h1-4,7-26,47-50H,5-6,27-28H2
InChIKeyHZKDZUBOBASGES-UHFFFAOYSA-N
MW688.78 g/mol
LogP7.35
Rot. Bonds9

About 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one

1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one (PubChem CID 169008050) has the molecular formula C44H36N2O6 and a molecular weight of 688.78 g/mol. Its IUPAC name is 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one.

Molecular Properties

Compound Name1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one
PubChem CID169008050
Molecular FormulaC44H36N2O6
Molecular Weight688.78 g/mol
Exact Mass688.26
IUPAC Name1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one
SMILESO=C1N(CCCCN2C(=O)C(c3ccc(O)cc3)(c3ccc(O)cc3)c3ccccc32)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C44H36N2O6/c47-33-19-11-29(12-20-33)43(30-13-21-34(48)22-14-30)37-7-1-3-9-39(37)45(41(43)51)27-5-6-28-46-40-10-4-2-8-38(40)44(42(46)52,31-15-23-35(49)24-16-31)32-17-25-36(50)26-18-32/h1-4,7-26,47-50H,5-6,27-28H2
InChIKeyHZKDZUBOBASGES-UHFFFAOYSA-N
XLogP7.35
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one?
The IUPAC name of 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one (CID 169008050) is 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one.
What is the SMILES notation for 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one?
The canonical SMILES for 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one is O=C1N(CCCCN2C(=O)C(c3ccc(O)cc3)(c3ccc(O)cc3)c3ccccc32)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one?
The InChIKey is HZKDZUBOBASGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2O6/c47-33-19-11-29(12-20-33)43(30-13-21-34(48)22-14-30)37-7-1-3-9-39(37)45(41(43)51)27-5-6-28-46-40-10-4-2-8-38(40)44(42(46)52,31-15-23-35(49)24-16-31)32-17-25-36(50)26-18-32/h1-4,7-26,47-50H,5-6,27-28H2.
What are the key properties of 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one?
1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one has a molecular weight of 688.78 g/mol, XLogP of 7.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one is sourced from PubChem (CID 169008050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).