bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate

C29H32O7 — CID 66702479

IUPACbis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate
SMILESCOc1cc(OC)c(OC)cc1CC(C(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C29H32O7/c1-32-25-20-27(34-3)26(33-2)19-23(25)18-24(28(30)35-16-14-21-10-6-4-7-11-21)29(31)36-17-15-22-12-8-5-9-13-22/h4-13,19-20,24H,14-18H2,1-3H3
InChIKeyQVCIIAAKQAEDPD-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.44
Rot. Bonds13

About bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate

bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate (PubChem CID 66702479) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate
PubChem CID66702479
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Namebis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate
SMILESCOc1cc(OC)c(OC)cc1CC(C(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C29H32O7/c1-32-25-20-27(34-3)26(33-2)19-23(25)18-24(28(30)35-16-14-21-10-6-4-7-11-21)29(31)36-17-15-22-12-8-5-9-13-22/h4-13,19-20,24H,14-18H2,1-3H3
InChIKeyQVCIIAAKQAEDPD-UHFFFAOYSA-N
XLogP4.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate?
The IUPAC name of bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate (CID 66702479) is bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate?
The canonical SMILES for bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate is COc1cc(OC)c(OC)cc1CC(C(=O)OCCc1ccccc1)C(=O)OCCc1ccccc1.
What is the InChIKey of bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate?
The InChIKey is QVCIIAAKQAEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O7/c1-32-25-20-27(34-3)26(33-2)19-23(25)18-24(28(30)35-16-14-21-10-6-4-7-11-21)29(31)36-17-15-22-12-8-5-9-13-22/h4-13,19-20,24H,14-18H2,1-3H3.
What are the key properties of bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate?
bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate has a molecular weight of 492.57 g/mol, XLogP of 4.44, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 66702479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).