3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one

C33H34O7 — CID 23634523

IUPAC3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
SMILESCOc1cc(OC)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1
InChIInChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3
InChIKeyQFWXEYRQNKRQDH-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.41
Rot. Bonds12

About 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one

3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one (PubChem CID 23634523) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
PubChem CID23634523
Molecular FormulaC33H34O7
Molecular Weight542.63 g/mol
Exact Mass542.23
IUPAC Name3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
SMILESCOc1cc(OC)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1
InChIInChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3
InChIKeyQFWXEYRQNKRQDH-UHFFFAOYSA-N
XLogP6.41
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one (CID 23634523) is 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one is COc1cc(OC)c(C(CCc2ccc(O)cc2OC)c2ccc(O)cc2)cc1CCC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one?
The InChIKey is QFWXEYRQNKRQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3.
What are the key properties of 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one?
3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one has a molecular weight of 542.63 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 23634523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).