methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate

C26H33IO3 — CID 118638063

IUPACmethyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate
SMILESCCC(Oc1cc([C@H](C2CC2)[C@H](C)C(=O)OC)ccc1I)c1cc(C)c(C)cc1C
InChIInChI=1S/C26H33IO3/c1-7-23(21-13-16(3)15(2)12-17(21)4)30-24-14-20(10-11-22(24)27)25(19-8-9-19)18(5)26(28)29-6/h10-14,18-19,23,25H,7-9H2,1-6H3/t18-,23?,25-/m0/s1
InChIKeyVEQSZMPKKJDAKM-WBPUULEKSA-N
MW520.45 g/mol
LogP7.05
Rot. Bonds8

About methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate

methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate (PubChem CID 118638063) has the molecular formula C26H33IO3 and a molecular weight of 520.45 g/mol. Its IUPAC name is methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate
PubChem CID118638063
Molecular FormulaC26H33IO3
Molecular Weight520.45 g/mol
Exact Mass520.15
IUPAC Namemethyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate
SMILESCCC(Oc1cc([C@H](C2CC2)[C@H](C)C(=O)OC)ccc1I)c1cc(C)c(C)cc1C
InChIInChI=1S/C26H33IO3/c1-7-23(21-13-16(3)15(2)12-17(21)4)30-24-14-20(10-11-22(24)27)25(19-8-9-19)18(5)26(28)29-6/h10-14,18-19,23,25H,7-9H2,1-6H3/t18-,23?,25-/m0/s1
InChIKeyVEQSZMPKKJDAKM-WBPUULEKSA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate (CID 118638063) is methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate is CCC(Oc1cc([C@H](C2CC2)[C@H](C)C(=O)OC)ccc1I)c1cc(C)c(C)cc1C.
What is the InChIKey of methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate?
The InChIKey is VEQSZMPKKJDAKM-WBPUULEKSA-N. The full InChI is InChI=1S/C26H33IO3/c1-7-23(21-13-16(3)15(2)12-17(21)4)30-24-14-20(10-11-22(24)27)25(19-8-9-19)18(5)26(28)29-6/h10-14,18-19,23,25H,7-9H2,1-6H3/t18-,23?,25-/m0/s1.
What are the key properties of methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate?
methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate has a molecular weight of 520.45 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118638063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).