dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate

C30H23IO3 — CID 166440084

IUPACdinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate
SMILESC[C@@H](Oc1ccccc1I)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H23IO3/c1-20(33-28-19-7-6-18-27(28)31)30(32)34-29(25-16-8-12-21-10-2-4-14-23(21)25)26-17-9-13-22-11-3-5-15-24(22)26/h2-20,29H,1H3/t20-/m1/s1
InChIKeyJGMDGQIUSBMGBU-HXUWFJFHSA-N
MW558.42 g/mol
LogP7.70
Rot. Bonds6

About dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate

dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate (PubChem CID 166440084) has the molecular formula C30H23IO3 and a molecular weight of 558.42 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate
PubChem CID166440084
Molecular FormulaC30H23IO3
Molecular Weight558.42 g/mol
Exact Mass558.07
IUPAC Namedinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate
SMILESC[C@@H](Oc1ccccc1I)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H23IO3/c1-20(33-28-19-7-6-18-27(28)31)30(32)34-29(25-16-8-12-21-10-2-4-14-23(21)25)26-17-9-13-22-11-3-5-15-24(22)26/h2-20,29H,1H3/t20-/m1/s1
InChIKeyJGMDGQIUSBMGBU-HXUWFJFHSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.42
LogP ≤ 57.70
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 dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate?
The IUPAC name of dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate (CID 166440084) is dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate.
What is the SMILES notation for dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate?
The canonical SMILES for dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate is C[C@@H](Oc1ccccc1I)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate?
The InChIKey is JGMDGQIUSBMGBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H23IO3/c1-20(33-28-19-7-6-18-27(28)31)30(32)34-29(25-16-8-12-21-10-2-4-14-23(21)25)26-17-9-13-22-11-3-5-15-24(22)26/h2-20,29H,1H3/t20-/m1/s1.
What are the key properties of dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate?
dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate has a molecular weight of 558.42 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate is sourced from PubChem (CID 166440084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).