methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate

C28H31NO5 — CID 68957665

IUPACmethyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate
SMILESCOCOc1ccc(Cc2c(C)cc(C(=O)OC)cc2C)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-19-14-23(28(31)33-4)15-20(2)24(19)16-22-10-11-26(34-18-32-3)25(17-22)27(30)29-13-12-21-8-6-5-7-9-21/h5-11,14-15,17H,12-13,16,18H2,1-4H3,(H,29,30)
InChIKeyHOMIBBRVSLBIHE-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.64
Rot. Bonds10

About methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate

methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate (PubChem CID 68957665) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate
PubChem CID68957665
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate
SMILESCOCOc1ccc(Cc2c(C)cc(C(=O)OC)cc2C)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-19-14-23(28(31)33-4)15-20(2)24(19)16-22-10-11-26(34-18-32-3)25(17-22)27(30)29-13-12-21-8-6-5-7-9-21/h5-11,14-15,17H,12-13,16,18H2,1-4H3,(H,29,30)
InChIKeyHOMIBBRVSLBIHE-UHFFFAOYSA-N
XLogP4.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate (CID 68957665) is methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate is COCOc1ccc(Cc2c(C)cc(C(=O)OC)cc2C)cc1C(=O)NCCc1ccccc1.
What is the InChIKey of methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate?
The InChIKey is HOMIBBRVSLBIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-19-14-23(28(31)33-4)15-20(2)24(19)16-22-10-11-26(34-18-32-3)25(17-22)27(30)29-13-12-21-8-6-5-7-9-21/h5-11,14-15,17H,12-13,16,18H2,1-4H3,(H,29,30).
What are the key properties of methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate?
methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate has a molecular weight of 461.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(methoxymethoxy)-3-(2-phenylethylcarbamoyl)phenyl]methyl]-3,5-dimethylbenzoate is sourced from PubChem (CID 68957665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).