2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid

C22H28O7 — CID 23146920

IUPAC2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid
SMILESCCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCOCC(=O)O
InChIInChI=1S/C22H28O7/c1-4-17-18(10-11-27-13-21(23)24)22(16-8-6-5-7-9-16)20(29-15-26-3)12-19(17)28-14-25-2/h5-9,12H,4,10-11,13-15H2,1-3H3,(H,23,24)
InChIKeyBHOFQXNCISZOMN-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.53
Rot. Bonds13

About 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid

2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid (PubChem CID 23146920) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid
PubChem CID23146920
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid
SMILESCCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCOCC(=O)O
InChIInChI=1S/C22H28O7/c1-4-17-18(10-11-27-13-21(23)24)22(16-8-6-5-7-9-16)20(29-15-26-3)12-19(17)28-14-25-2/h5-9,12H,4,10-11,13-15H2,1-3H3,(H,23,24)
InChIKeyBHOFQXNCISZOMN-UHFFFAOYSA-N
XLogP3.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetamide
CID 23147052
2-[3-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]propoxy]-N-methylacetamide
CID 23147428
3-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]propan-1-ol
CID 23147311
4-[3-[3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-4,6-bis(methoxymethoxy)phenyl]phenyl]butan-2-ol
CID 23147308
2-[2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]ethoxy]oxane
CID 23147278
methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate
CID 23147507
2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-(2-methoxyethyl)acetamide
CID 23147478
2-[2-[2-(3,4-dimethoxyphenyl)-6-ethyl-3,5-bis(phenylmethoxy)phenyl]ethoxy]ethanol
CID 23147397
4-ethyl-5-(2-methoxyethyl)-6-phenylbenzene-1,3-diol
CID 23147068
2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N,N-dimethylethanamine
CID 23146939
2-[3,5-bis(methoxymethoxy)-2-phenylphenyl]butanoic acid
CID 23147060
4-ethyl-5-[2-(2-hydroxyethoxy)ethyl]-6-phenylbenzene-1,3-diol
CID 23147494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid (CID 23146920) is 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid is CCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCOCC(=O)O.
What is the InChIKey of 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid?
The InChIKey is BHOFQXNCISZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-4-17-18(10-11-27-13-21(23)24)22(16-8-6-5-7-9-16)20(29-15-26-3)12-19(17)28-14-25-2/h5-9,12H,4,10-11,13-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid?
2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethoxy]acetic acid is sourced from PubChem (CID 23146920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).