2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid

C22H26O7 — CID 139726344

IUPAC2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid
SMILESCCOCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C22H26O7/c1-3-28-15-22(20(23)24,21(25)26)14-17-9-10-18(27-2)19(13-17)29-12-11-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIWIDRGURFZZQGC-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.05
Rot. Bonds12

About 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid

2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid (PubChem CID 139726344) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid
PubChem CID139726344
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid
SMILESCCOCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C22H26O7/c1-3-28-15-22(20(23)24,21(25)26)14-17-9-10-18(27-2)19(13-17)29-12-11-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIWIDRGURFZZQGC-UHFFFAOYSA-N
XLogP3.05
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]-2-propylpropanedioate
CID 142630934
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
1-methoxy-4-(5-methyl-2-propylhexyl)-2-(2-phenylethoxy)benzene
CID 19606416
(2R)-1-[4-methoxy-3-(2-phenylethoxy)phenyl]butan-2-amine
CID 100949044
1-[4-methoxy-3-(2-phenylethoxy)phenyl]propan-2-yl-propylazanium chloride
CID 10522764
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
CID 154533761
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
3-ethoxy-4-methoxy-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55863487

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid (CID 139726344) is 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid is CCOCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid?
The InChIKey is IWIDRGURFZZQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-3-28-15-22(20(23)24,21(25)26)14-17-9-10-18(27-2)19(13-17)29-12-11-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid?
2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid has a molecular weight of 402.44 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 139726344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).