2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one

C33H34O8 — CID 134937782

IUPAC2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(c2cc(OC)c(O)cc2OCc2ccccc2)C(OC)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C33H34O8/c1-36-24-15-16-25(28(17-24)40-20-22-11-7-5-8-12-22)32(35)31(33(38-3)39-4)26-18-30(37-2)27(34)19-29(26)41-21-23-13-9-6-10-14-23/h5-19,31,33-34H,20-21H2,1-4H3
InChIKeyOSCLNVKIUYKCBX-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.15
Rot. Bonds14

About 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one

2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one (PubChem CID 134937782) has the molecular formula C33H34O8 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
PubChem CID134937782
Molecular FormulaC33H34O8
Molecular Weight558.63 g/mol
Exact Mass558.23
IUPAC Name2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(c2cc(OC)c(O)cc2OCc2ccccc2)C(OC)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C33H34O8/c1-36-24-15-16-25(28(17-24)40-20-22-11-7-5-8-12-22)32(35)31(33(38-3)39-4)26-18-30(37-2)27(34)19-29(26)41-21-23-13-9-6-10-14-23/h5-19,31,33-34H,20-21H2,1-4H3
InChIKeyOSCLNVKIUYKCBX-UHFFFAOYSA-N
XLogP6.15
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one (CID 134937782) is 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one is COc1ccc(C(=O)C(c2cc(OC)c(O)cc2OCc2ccccc2)C(OC)OC)c(OCc2ccccc2)c1.
What is the InChIKey of 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
The InChIKey is OSCLNVKIUYKCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O8/c1-36-24-15-16-25(28(17-24)40-20-22-11-7-5-8-12-22)32(35)31(33(38-3)39-4)26-18-30(37-2)27(34)19-29(26)41-21-23-13-9-6-10-14-23/h5-19,31,33-34H,20-21H2,1-4H3.
What are the key properties of 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one has a molecular weight of 558.63 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 134937782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).