[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate

C16H16F5IO3 — CID 170402376

IUPAC[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C)cc(COC(C(C)(F)F)C(F)(F)F)cc1I
InChIInChI=1S/C16H16F5IO3/c1-8(2)13(23)25-12-9(3)5-10(6-11(12)22)7-24-14(15(4,17)18)16(19,20)21/h5-6,14H,1,7H2,2-4H3
InChIKeyCYHBUVSCSMSZNB-UHFFFAOYSA-N
MW478.20 g/mol
LogP5.18
Rot. Bonds6

About [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate

[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate (PubChem CID 170402376) has the molecular formula C16H16F5IO3 and a molecular weight of 478.20 g/mol. Its IUPAC name is [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate
PubChem CID170402376
Molecular FormulaC16H16F5IO3
Molecular Weight478.20 g/mol
Exact Mass478.01
IUPAC Name[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C)cc(COC(C(C)(F)F)C(F)(F)F)cc1I
InChIInChI=1S/C16H16F5IO3/c1-8(2)13(23)25-12-9(3)5-10(6-11(12)22)7-24-14(15(4,17)18)16(19,20)21/h5-6,14H,1,7H2,2-4H3
InChIKeyCYHBUVSCSMSZNB-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.20
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate (CID 170402376) is [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C)cc(COC(C(C)(F)F)C(F)(F)F)cc1I.
What is the InChIKey of [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is CYHBUVSCSMSZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5IO3/c1-8(2)13(23)25-12-9(3)5-10(6-11(12)22)7-24-14(15(4,17)18)16(19,20)21/h5-6,14H,1,7H2,2-4H3.
What are the key properties of [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate?
[2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 478.20 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-6-methyl-4-(1,1,1,3,3-pentafluorobutan-2-yloxymethyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170402376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).