[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate

C21H23IO9 — CID 102392980

IUPAC[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(COC(C)=O)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2I)c1OC
InChIInChI=1S/C21H23IO9/c1-11(23)30-10-12-7-14(25-2)18(27-4)16(8-12)31-21(24)13-9-15(26-3)19(28-5)20(29-6)17(13)22/h7-9H,10H2,1-6H3
InChIKeyNKWIPRRZBRGWOR-UHFFFAOYSA-N
MW546.31 g/mol
LogP3.62
Rot. Bonds9

About [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate

[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate (PubChem CID 102392980) has the molecular formula C21H23IO9 and a molecular weight of 546.31 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate
PubChem CID102392980
Molecular FormulaC21H23IO9
Molecular Weight546.31 g/mol
Exact Mass546.04
IUPAC Name[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(COC(C)=O)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2I)c1OC
InChIInChI=1S/C21H23IO9/c1-11(23)30-10-12-7-14(25-2)18(27-4)16(8-12)31-21(24)13-9-15(26-3)19(28-5)20(29-6)17(13)22/h7-9H,10H2,1-6H3
InChIKeyNKWIPRRZBRGWOR-UHFFFAOYSA-N
XLogP3.62
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-iodo-3,4,5-trimethoxybenzoyl)oxy-2-methoxyphenoxy]-3,4,5-trimethoxybenzoate
CID 45257693
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
N,N-diethyl-2-iodo-3,4,5-trimethoxybenzamide
CID 138964223
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
CID 44579021
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
CID 122391909
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate?
The IUPAC name of [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate (CID 102392980) is [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate is COc1cc(COC(C)=O)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2I)c1OC.
What is the InChIKey of [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate?
The InChIKey is NKWIPRRZBRGWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IO9/c1-11(23)30-10-12-7-14(25-2)18(27-4)16(8-12)31-21(24)13-9-15(26-3)19(28-5)20(29-6)17(13)22/h7-9H,10H2,1-6H3.
What are the key properties of [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate?
[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate has a molecular weight of 546.31 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 102392980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).