methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate

C21H23IO8 — CID 86610529

IUPACmethyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate
SMILESCOCOc1cc(OCOC)c(C(=O)c2ccc(OC)cc2)c(CC(=O)OC)c1I
InChIInChI=1S/C21H23IO8/c1-25-11-29-16-10-17(30-12-26-2)20(22)15(9-18(23)28-4)19(16)21(24)13-5-7-14(27-3)8-6-13/h5-8,10H,9,11-12H2,1-4H3
InChIKeyRYCNGBXVTPIIKZ-UHFFFAOYSA-N
MW530.31 g/mol
LogP3.21
Rot. Bonds11

About methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate

methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate (PubChem CID 86610529) has the molecular formula C21H23IO8 and a molecular weight of 530.31 g/mol. Its IUPAC name is methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate
PubChem CID86610529
Molecular FormulaC21H23IO8
Molecular Weight530.31 g/mol
Exact Mass530.04
IUPAC Namemethyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate
SMILESCOCOc1cc(OCOC)c(C(=O)c2ccc(OC)cc2)c(CC(=O)OC)c1I
InChIInChI=1S/C21H23IO8/c1-25-11-29-16-10-17(30-12-26-2)20(22)15(9-18(23)28-4)19(16)21(24)13-5-7-14(27-3)8-6-13/h5-8,10H,9,11-12H2,1-4H3
InChIKeyRYCNGBXVTPIIKZ-UHFFFAOYSA-N
XLogP3.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)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-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate
CID 87446533
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)phenyl]acetate
CID 23147496
(4-hydroxyphenyl)-[5-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 68911946
2-iodo-4-methoxy-1-(methoxymethoxy)benzene
CID 171366957
methyl 2-(2-acetyl-5-methoxyphenyl)acetate
CID 10632802
methyl 2-[3-iodo-4-[4-(methoxymethoxy)phenoxy]phenyl]acetate
CID 11568117
[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 23116318
methyl 2-[5-(4-methoxybenzoyl)-3-methyl-1H-pyrrol-2-yl]acetate
CID 67639316
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(2-iodophenyl)-(4-methoxyphenyl)methanone
CID 43160499
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate (CID 86610529) is methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate is COCOc1cc(OCOC)c(C(=O)c2ccc(OC)cc2)c(CC(=O)OC)c1I.
What is the InChIKey of methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate?
The InChIKey is RYCNGBXVTPIIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IO8/c1-25-11-29-16-10-17(30-12-26-2)20(22)15(9-18(23)28-4)19(16)21(24)13-5-7-14(27-3)8-6-13/h5-8,10H,9,11-12H2,1-4H3.
What are the key properties of methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate?
methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate has a molecular weight of 530.31 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate is sourced from PubChem (CID 86610529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).