2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione

C50H38O10 — CID 46240160

IUPAC2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
SMILESO=C1C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C(=O)C1(c1ccc(O)cc1)C1(c2ccc(O)cc2)C(=O)C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2
InChIKeyBIRIZXULSMAMOU-UHFFFAOYSA-N
MW798.84 g/mol
LogP6.96
Rot. Bonds11

About 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione

2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione (PubChem CID 46240160) has the molecular formula C50H38O10 and a molecular weight of 798.84 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
PubChem CID46240160
Molecular FormulaC50H38O10
Molecular Weight798.84 g/mol
Exact Mass798.25
IUPAC Name2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
SMILESO=C1C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C(=O)C1(c1ccc(O)cc1)C1(c2ccc(O)cc2)C(=O)C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2
InChIKeyBIRIZXULSMAMOU-UHFFFAOYSA-N
XLogP6.96
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.84
LogP ≤ 56.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione (CID 46240160) is 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione is O=C1C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C(=O)C1(c1ccc(O)cc1)C1(c2ccc(O)cc2)C(=O)C(Cc2ccc(O)cc2)=C(Cc2ccc(O)cc2)C1=O.
What is the InChIKey of 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione?
The InChIKey is BIRIZXULSMAMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2.
What are the key properties of 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione?
2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione has a molecular weight of 798.84 g/mol, XLogP of 6.96, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 46240160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).