methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate

C25H26INO3 — CID 124584773

IUPACmethyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate
SMILESCOC(=O)[C@@H](Oc1ccc([C@@](C)(c2ccc(I)cc2)C(C)C)cc1)c1ccccn1
InChIInChI=1S/C25H26INO3/c1-17(2)25(3,18-8-12-20(26)13-9-18)19-10-14-21(15-11-19)30-23(24(28)29-4)22-7-5-6-16-27-22/h5-17,23H,1-4H3/t23-,25+/m0/s1
InChIKeyAQDRGJZKTLYDOZ-UKILVPOCSA-N
MW515.39 g/mol
LogP5.94
Rot. Bonds7

About methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate

methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate (PubChem CID 124584773) has the molecular formula C25H26INO3 and a molecular weight of 515.39 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate
PubChem CID124584773
Molecular FormulaC25H26INO3
Molecular Weight515.39 g/mol
Exact Mass515.10
IUPAC Namemethyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate
SMILESCOC(=O)[C@@H](Oc1ccc([C@@](C)(c2ccc(I)cc2)C(C)C)cc1)c1ccccn1
InChIInChI=1S/C25H26INO3/c1-17(2)25(3,18-8-12-20(26)13-9-18)19-10-14-21(15-11-19)30-23(24(28)29-4)22-7-5-6-16-27-22/h5-17,23H,1-4H3/t23-,25+/m0/s1
InChIKeyAQDRGJZKTLYDOZ-UKILVPOCSA-N
XLogP5.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate with MolForge

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Related Compounds

2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid
CID 69377753
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
methyl 4-(1-pyridin-2-ylethoxy)benzoate
CID 68727423
methyl 2-[4-(1-pyridin-2-ylethoxy)phenyl]acetate
CID 117095036
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 103258322
tert-butyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81402004
[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
CID 59416696
methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
4-(1-pyridin-2-ylethoxy)benzoyl chloride
CID 86648380
2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 103930332
(2R)-2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 113353567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate?
The IUPAC name of methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate (CID 124584773) is methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate.
What is the SMILES notation for methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate?
The canonical SMILES for methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate is COC(=O)[C@@H](Oc1ccc([C@@](C)(c2ccc(I)cc2)C(C)C)cc1)c1ccccn1.
What is the InChIKey of methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate?
The InChIKey is AQDRGJZKTLYDOZ-UKILVPOCSA-N. The full InChI is InChI=1S/C25H26INO3/c1-17(2)25(3,18-8-12-20(26)13-9-18)19-10-14-21(15-11-19)30-23(24(28)29-4)22-7-5-6-16-27-22/h5-17,23H,1-4H3/t23-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate?
methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate has a molecular weight of 515.39 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate is sourced from PubChem (CID 124584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).