[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate

C19H19IO5 — CID 17149572

IUPAC[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1I
InChIInChI=1S/C19H19IO5/c1-12(2)11-24-18(21)13-4-7-15(8-5-13)25-19(22)14-6-9-17(23-3)16(20)10-14/h4-10,12H,11H2,1-3H3
InChIKeyCWAPFFIDTZIDST-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.33
Rot. Bonds6

About [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate

[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate (PubChem CID 17149572) has the molecular formula C19H19IO5 and a molecular weight of 454.26 g/mol. Its IUPAC name is [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
PubChem CID17149572
Molecular FormulaC19H19IO5
Molecular Weight454.26 g/mol
Exact Mass454.03
IUPAC Name[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1I
InChIInChI=1S/C19H19IO5/c1-12(2)11-24-18(21)13-4-7-15(8-5-13)25-19(22)14-6-9-17(23-3)16(20)10-14/h4-10,12H,11H2,1-3H3
InChIKeyCWAPFFIDTZIDST-UHFFFAOYSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
CID 5153696
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
2-butoxyethyl 3-iodo-4-methoxybenzoate
CID 131886031
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate?
The IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate (CID 17149572) is [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate?
The canonical SMILES for [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1I.
What is the InChIKey of [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate?
The InChIKey is CWAPFFIDTZIDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IO5/c1-12(2)11-24-18(21)13-4-7-15(8-5-13)25-19(22)14-6-9-17(23-3)16(20)10-14/h4-10,12H,11H2,1-3H3.
What are the key properties of [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate?
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate has a molecular weight of 454.26 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 17149572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).