dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate

C25H32O10 — CID 19020979

IUPACdimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C25H32O10/c1-28-17-9-15(10-18(29-2)21(17)32-5)13-25(23(26)34-7,24(27)35-8)14-16-11-19(30-3)22(33-6)20(12-16)31-4/h9-12H,13-14H2,1-8H3
InChIKeyGJNZTAYBHKYVHV-UHFFFAOYSA-N
MW492.52 g/mol
LogP2.86
Rot. Bonds12

About dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate

dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate (PubChem CID 19020979) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate
PubChem CID19020979
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Namedimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIInChI=1S/C25H32O10/c1-28-17-9-15(10-18(29-2)21(17)32-5)13-25(23(26)34-7,24(27)35-8)14-16-11-19(30-3)22(33-6)20(12-16)31-4/h9-12H,13-14H2,1-8H3
InChIKeyGJNZTAYBHKYVHV-UHFFFAOYSA-N
XLogP2.86
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
CID 82111127
2,3-dimethyl-1,4-bis(3,4,5-trimethoxyphenyl)butane-2,3-diol
CID 10939314
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
N-(2,2,2-trifluoroethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18105578
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
methyl 2-amino-2-(3,4,5-trimethoxybenzoyl)butanoate
CID 131859449
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996
N-ethoxy-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168994
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate (CID 19020979) is dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate is COC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate?
The InChIKey is GJNZTAYBHKYVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O10/c1-28-17-9-15(10-18(29-2)21(17)32-5)13-25(23(26)34-7,24(27)35-8)14-16-11-19(30-3)22(33-6)20(12-16)31-4/h9-12H,13-14H2,1-8H3.
What are the key properties of dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate?
dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate has a molecular weight of 492.52 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 19020979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).