1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one

C35H38O9 — CID 10531674

IUPAC1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one
SMILESCOc1ccc(C(C(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)c(OC)c2OC)C(OC)OC)c(OC)c1
InChIInChI=1S/C35H38O9/c1-37-25-17-18-26(27(19-25)38-2)30(35(41-5)42-6)32(36)31-28(43-21-23-13-9-7-10-14-23)20-29(33(39-3)34(31)40-4)44-22-24-15-11-8-12-16-24/h7-20,30,35H,21-22H2,1-6H3
InChIKeyKVOQFTMDFRYFQU-UHFFFAOYSA-N
MW602.68 g/mol
LogP6.46
Rot. Bonds16

About 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one

1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one (PubChem CID 10531674) has the molecular formula C35H38O9 and a molecular weight of 602.68 g/mol. Its IUPAC name is 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one.

Molecular Properties

Compound Name1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one
PubChem CID10531674
Molecular FormulaC35H38O9
Molecular Weight602.68 g/mol
Exact Mass602.25
IUPAC Name1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one
SMILESCOc1ccc(C(C(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)c(OC)c2OC)C(OC)OC)c(OC)c1
InChIInChI=1S/C35H38O9/c1-37-25-17-18-26(27(19-25)38-2)30(35(41-5)42-6)32(36)31-28(43-21-23-13-9-7-10-14-23)20-29(33(39-3)34(31)40-4)44-22-24-15-11-8-12-16-24/h7-20,30,35H,21-22H2,1-6H3
InChIKeyKVOQFTMDFRYFQU-UHFFFAOYSA-N
XLogP6.46
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one?
The IUPAC name of 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one (CID 10531674) is 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one.
What is the SMILES notation for 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one?
The canonical SMILES for 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one is COc1ccc(C(C(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)c(OC)c2OC)C(OC)OC)c(OC)c1.
What is the InChIKey of 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one?
The InChIKey is KVOQFTMDFRYFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O9/c1-37-25-17-18-26(27(19-25)38-2)30(35(41-5)42-6)32(36)31-28(43-21-23-13-9-7-10-14-23)20-29(33(39-3)34(31)40-4)44-22-24-15-11-8-12-16-24/h7-20,30,35H,21-22H2,1-6H3.
What are the key properties of 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one?
1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one has a molecular weight of 602.68 g/mol, XLogP of 6.46, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethoxy-4,6-bis(phenylmethoxy)phenyl]-2-(2,4-dimethoxyphenyl)-3,3-dimethoxypropan-1-one is sourced from PubChem (CID 10531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).