2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate

C29H40O7 — CID 135243216

IUPAC2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(C(OC)(OC)c2ccc(OCCOC(=O)C3(CC(C)(C)C)CC3C)cc2)c(OC)c1
InChIInChI=1S/C29H40O7/c1-20-18-28(20,19-27(2,3)4)26(30)36-16-15-35-22-11-9-21(10-12-22)29(33-7,34-8)24-14-13-23(31-5)17-25(24)32-6/h9-14,17,20H,15-16,18-19H2,1-8H3
InChIKeyADCBVVLUBJFBGZ-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.58
Rot. Bonds12

About 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate

2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 135243216) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
PubChem CID135243216
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(C(OC)(OC)c2ccc(OCCOC(=O)C3(CC(C)(C)C)CC3C)cc2)c(OC)c1
InChIInChI=1S/C29H40O7/c1-20-18-28(20,19-27(2,3)4)26(30)36-16-15-35-22-11-9-21(10-12-22)29(33-7,34-8)24-14-13-23(31-5)17-25(24)32-6/h9-14,17,20H,15-16,18-19H2,1-8H3
InChIKeyADCBVVLUBJFBGZ-UHFFFAOYSA-N
XLogP5.58
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[dimethoxy(phenyl)methyl]-2,4-dimethoxybenzene
CID 174961611
2-(2,4-dimethoxyphenyl)-2-hydroxypropanamide
CID 62215379
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
CID 79849072
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 175782260
1,4-dimethoxy-2-(2-methoxyethoxy)benzene
CID 132577892
2-(2,4-dimethoxyphenyl)-2-hydroxy-2-phenylacetic acid
CID 139609897
ethyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62397793
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate (CID 135243216) is 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate is COc1ccc(C(OC)(OC)c2ccc(OCCOC(=O)C3(CC(C)(C)C)CC3C)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is ADCBVVLUBJFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O7/c1-20-18-28(20,19-27(2,3)4)26(30)36-16-15-35-22-11-9-21(10-12-22)29(33-7,34-8)24-14-13-23(31-5)17-25(24)32-6/h9-14,17,20H,15-16,18-19H2,1-8H3.
What are the key properties of 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 500.63 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethoxyphenyl)-dimethoxymethyl]phenoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 135243216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).