methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate

C23H28O7 — CID 69024587

IUPACmethyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
SMILESCOCOc1cc(CC(=O)OC)c(-c2cccc(CCC(C)=O)c2)c(OCOC)c1
InChIInChI=1S/C23H28O7/c1-16(24)8-9-17-6-5-7-18(10-17)23-19(12-22(25)28-4)11-20(29-14-26-2)13-21(23)30-15-27-3/h5-7,10-11,13H,8-9,12,14-15H2,1-4H3
InChIKeyIWDVBGOBAVAROY-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.56
Rot. Bonds12

About methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate

methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate (PubChem CID 69024587) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
PubChem CID69024587
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
SMILESCOCOc1cc(CC(=O)OC)c(-c2cccc(CCC(C)=O)c2)c(OCOC)c1
InChIInChI=1S/C23H28O7/c1-16(24)8-9-17-6-5-7-18(10-17)23-19(12-22(25)28-4)11-20(29-14-26-2)13-21(23)30-15-27-3/h5-7,10-11,13H,8-9,12,14-15H2,1-4H3
InChIKeyIWDVBGOBAVAROY-UHFFFAOYSA-N
XLogP3.56
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,5-bis(methoxymethoxy)-2-(4-phenylphenyl)phenyl]acetate
CID 23146916
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
CID 23147189
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)phenyl]acetate
CID 23147496
2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 91323434
methyl 3-[3-(2-fluoro-6-methoxyphenyl)phenyl]propanoate
CID 146186663
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(methoxymethoxy)phenyl]phenyl]butanoate
CID 23147556
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
4-[3-(2-methoxy-5-methylphenyl)phenyl]butan-2-one
CID 82541048
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
4-[3-(3,5-difluorophenyl)phenyl]butan-2-one
CID 82541152
2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid
CID 157404165
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate (CID 69024587) is methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate is COCOc1cc(CC(=O)OC)c(-c2cccc(CCC(C)=O)c2)c(OCOC)c1.
What is the InChIKey of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate?
The InChIKey is IWDVBGOBAVAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-16(24)8-9-17-6-5-7-18(10-17)23-19(12-22(25)28-4)11-20(29-14-26-2)13-21(23)30-15-27-3/h5-7,10-11,13H,8-9,12,14-15H2,1-4H3.
What are the key properties of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate?
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate has a molecular weight of 416.47 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate is sourced from PubChem (CID 69024587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).