2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one

C28H29NO6 — CID 138377436

IUPAC2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one
SMILESO=C1c2cc(O)cc(O)c2C(c2ccc(OCCN3CCCCC3)cc2)C1c1cc(O)cc(O)c1
InChIInChI=1S/C28H29NO6/c30-19-12-18(13-20(31)14-19)26-25(27-23(28(26)34)15-21(32)16-24(27)33)17-4-6-22(7-5-17)35-11-10-29-8-2-1-3-9-29/h4-7,12-16,25-26,30-33H,1-3,8-11H2
InChIKeyFMKSSBQVEMLOGZ-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.49
Rot. Bonds6

About 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one

2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one (PubChem CID 138377436) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one
PubChem CID138377436
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one
SMILESO=C1c2cc(O)cc(O)c2C(c2ccc(OCCN3CCCCC3)cc2)C1c1cc(O)cc(O)c1
InChIInChI=1S/C28H29NO6/c30-19-12-18(13-20(31)14-19)26-25(27-23(28(26)34)15-21(32)16-24(27)33)17-4-6-22(7-5-17)35-11-10-29-8-2-1-3-9-29/h4-7,12-16,25-26,30-33H,1-3,8-11H2
InChIKeyFMKSSBQVEMLOGZ-UHFFFAOYSA-N
XLogP4.49
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one (CID 138377436) is 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one is O=C1c2cc(O)cc(O)c2C(c2ccc(OCCN3CCCCC3)cc2)C1c1cc(O)cc(O)c1.
What is the InChIKey of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is FMKSSBQVEMLOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c30-19-12-18(13-20(31)14-19)26-25(27-23(28(26)34)15-21(32)16-24(27)33)17-4-6-22(7-5-17)35-11-10-29-8-2-1-3-9-29/h4-7,12-16,25-26,30-33H,1-3,8-11H2.
What are the key properties of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one?
2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 475.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 138377436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).