methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate

C24H27IO4 — CID 139794615

IUPACmethyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(I)c1OCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27IO4/c1-23(2)11-12-24(3,4)18-13-15(9-10-17(18)23)20(26)14-29-21-16(22(27)28-5)7-6-8-19(21)25/h6-10,13H,11-12,14H2,1-5H3
InChIKeyWOLHWQYLFMMITN-UHFFFAOYSA-N
MW506.38 g/mol
LogP5.69
Rot. Bonds5

About methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate

methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate (PubChem CID 139794615) has the molecular formula C24H27IO4 and a molecular weight of 506.38 g/mol. Its IUPAC name is methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
PubChem CID139794615
Molecular FormulaC24H27IO4
Molecular Weight506.38 g/mol
Exact Mass506.10
IUPAC Namemethyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(I)c1OCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27IO4/c1-23(2)11-12-24(3,4)18-13-15(9-10-17(18)23)20(26)14-29-21-16(22(27)28-5)7-6-8-19(21)25/h6-10,13H,11-12,14H2,1-5H3
InChIKeyWOLHWQYLFMMITN-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate (CID 139794615) is methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate is COC(=O)c1cccc(I)c1OCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
The InChIKey is WOLHWQYLFMMITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27IO4/c1-23(2)11-12-24(3,4)18-13-15(9-10-17(18)23)20(26)14-29-21-16(22(27)28-5)7-6-8-19(21)25/h6-10,13H,11-12,14H2,1-5H3.
What are the key properties of methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate has a molecular weight of 506.38 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate is sourced from PubChem (CID 139794615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).