methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate

C20H22O6 — CID 2900157

IUPACmethyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)C(C)Oc2ccc(C)c(C)c2)c(OC)c1
InChIInChI=1S/C20H22O6/c1-12-6-8-16(10-13(12)2)25-14(3)19(21)26-17-9-7-15(20(22)24-5)11-18(17)23-4/h6-11,14H,1-5H3
InChIKeyFEEJXOKGHGDNAH-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate

methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate (PubChem CID 2900157) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
PubChem CID2900157
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)C(C)Oc2ccc(C)c(C)c2)c(OC)c1
InChIInChI=1S/C20H22O6/c1-12-6-8-16(10-13(12)2)25-14(3)19(21)26-17-9-7-15(20(22)24-5)11-18(17)23-4/h6-11,14H,1-5H3
InChIKeyFEEJXOKGHGDNAH-UHFFFAOYSA-N
XLogP3.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 53266248
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 889898
(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 891244
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
CID 89049425
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
(2R)-N-(2,5-dimethoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 890330
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate (CID 2900157) is methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate is COC(=O)c1ccc(OC(=O)C(C)Oc2ccc(C)c(C)c2)c(OC)c1.
What is the InChIKey of methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate?
The InChIKey is FEEJXOKGHGDNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-6-8-16(10-13(12)2)25-14(3)19(21)26-17-9-7-15(20(22)24-5)11-18(17)23-4/h6-11,14H,1-5H3.
What are the key properties of methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate?
methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate is sourced from PubChem (CID 2900157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).