methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate

C24H31IO4 — CID 158441618

IUPACmethyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1C(C)C.COC(=O)c1ccc(C)cc1C(C)C
InChIInChI=1S/C12H15IO2.C12H16O2/c1-7(2)9-5-8(3)11(13)6-10(9)12(14)15-4;1-8(2)11-7-9(3)5-6-10(11)12(13)14-4/h5-7H,1-4H3;5-8H,1-4H3
InChIKeyHCWPSMCRJGDUBV-UHFFFAOYSA-N
MW510.41 g/mol
LogP6.41
Rot. Bonds4

About methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate

methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate (PubChem CID 158441618) has the molecular formula C24H31IO4 and a molecular weight of 510.41 g/mol. Its IUPAC name is methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate
PubChem CID158441618
Molecular FormulaC24H31IO4
Molecular Weight510.41 g/mol
Exact Mass510.13
IUPAC Namemethyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1C(C)C.COC(=O)c1ccc(C)cc1C(C)C
InChIInChI=1S/C12H15IO2.C12H16O2/c1-7(2)9-5-8(3)11(13)6-10(9)12(14)15-4;1-8(2)11-7-9(3)5-6-10(11)12(13)14-4/h5-7H,1-4H3;5-8H,1-4H3
InChIKeyHCWPSMCRJGDUBV-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-propan-2-ylbenzoate
CID 23454400
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
CID 168512470
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-methyl-3-(5-methyl-2-propan-2-ylphenoxy)propanoate
CID 43537579
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
CID 88925202

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate (CID 158441618) is methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate is COC(=O)c1cc(I)c(C)cc1C(C)C.COC(=O)c1ccc(C)cc1C(C)C.
What is the InChIKey of methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate?
The InChIKey is HCWPSMCRJGDUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2.C12H16O2/c1-7(2)9-5-8(3)11(13)6-10(9)12(14)15-4;1-8(2)11-7-9(3)5-6-10(11)12(13)14-4/h5-7H,1-4H3;5-8H,1-4H3.
What are the key properties of methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate?
methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate has a molecular weight of 510.41 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate is sourced from PubChem (CID 158441618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).