methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate

C23H26O7 — CID 23147189

IUPACmethyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
SMILESCOCOc1cc(CC(=O)OC)c(-c2cccc(/C=C/C(C)=O)c2)c(OCOC)c1
InChIInChI=1S/C23H26O7/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/h5-11,13H,12,14-15H2,1-4H3/b9-8+
InChIKeyGPXRTOQFYUNCLJ-CMDGGOBGSA-N
MW414.45 g/mol
LogP3.64
Rot. Bonds11

About methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate

methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate (PubChem CID 23147189) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
PubChem CID23147189
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Namemethyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
SMILESCOCOc1cc(CC(=O)OC)c(-c2cccc(/C=C/C(C)=O)c2)c(OCOC)c1
InChIInChI=1S/C23H26O7/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/h5-11,13H,12,14-15H2,1-4H3/b9-8+
InChIKeyGPXRTOQFYUNCLJ-CMDGGOBGSA-N
XLogP3.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
CID 69024587
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-phenylphenyl)phenyl]acetate
CID 23146916
2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 91323434
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)phenyl]acetate
CID 23147496
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(methoxymethoxy)phenyl]phenyl]butanoate
CID 23147556
(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445564
methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate
CID 87662013
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461
2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 90814335
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
2-[3,5-bis(methoxymethoxy)-2-phenylphenyl]butanoic acid
CID 23147060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate (CID 23147189) is methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate is COCOc1cc(CC(=O)OC)c(-c2cccc(/C=C/C(C)=O)c2)c(OCOC)c1.
What is the InChIKey of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate?
The InChIKey is GPXRTOQFYUNCLJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H26O7/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/h5-11,13H,12,14-15H2,1-4H3/b9-8+.
What are the key properties of methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate?
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate has a molecular weight of 414.45 g/mol, XLogP of 3.64, 11 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-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate is sourced from PubChem (CID 23147189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).