tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate

C19H25IO7 — CID 163558307

IUPACtert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate
SMILESC=Cc1c(OC)cc(OC(=O)OC(C)(C)C)c(I)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H25IO7/c1-9-11-12(23-8)10-13(24-16(21)26-18(2,3)4)14(20)15(11)25-17(22)27-19(5,6)7/h9-10H,1H2,2-8H3
InChIKeyUCHATVZFGQCVFH-UHFFFAOYSA-N
MW492.31 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate

tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate (PubChem CID 163558307) has the molecular formula C19H25IO7 and a molecular weight of 492.31 g/mol. Its IUPAC name is tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate
PubChem CID163558307
Molecular FormulaC19H25IO7
Molecular Weight492.31 g/mol
Exact Mass492.06
IUPAC Nametert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate
SMILESC=Cc1c(OC)cc(OC(=O)OC(C)(C)C)c(I)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H25IO7/c1-9-11-12(23-8)10-13(24-16(21)26-18(2,3)4)14(20)15(11)25-17(22)27-19(5,6)7/h9-10H,1H2,2-8H3
InChIKeyUCHATVZFGQCVFH-UHFFFAOYSA-N
XLogP5.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate 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

tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl (3-ethenyl-5-iodophenyl) carbonate
CID 118268809
tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate
CID 163643171
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate
CID 174976260
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate
CID 174348031
2,4-dichloro-3-ethenyl-1,5-dimethoxybenzene
CID 134457567
[2-methoxy-6-[(2-methylpropan-2-yl)oxy]phenyl] prop-2-enoate
CID 166044944
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate?
The IUPAC name of tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate (CID 163558307) is tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate is C=Cc1c(OC)cc(OC(=O)OC(C)(C)C)c(I)c1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate?
The InChIKey is UCHATVZFGQCVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO7/c1-9-11-12(23-8)10-13(24-16(21)26-18(2,3)4)14(20)15(11)25-17(22)27-19(5,6)7/h9-10H,1H2,2-8H3.
What are the key properties of tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate?
tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate has a molecular weight of 492.31 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate is sourced from PubChem (CID 163558307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).