4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol

C18H20INO2 — CID 23031125

IUPAC4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(I)cc(N)c3c2CCC3)ccc1O
InChIInChI=1S/C18H20INO2/c1-10(2)14-8-11(6-7-17(14)21)22-18-13-5-3-4-12(13)16(20)9-15(18)19/h6-10,21H,3-5,20H2,1-2H3
InChIKeyNXSCSJVXZWFGFH-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.98
Rot. Bonds3

About 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol

4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol (PubChem CID 23031125) has the molecular formula C18H20INO2 and a molecular weight of 409.27 g/mol. Its IUPAC name is 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol
PubChem CID23031125
Molecular FormulaC18H20INO2
Molecular Weight409.27 g/mol
Exact Mass409.05
IUPAC Name4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(I)cc(N)c3c2CCC3)ccc1O
InChIInChI=1S/C18H20INO2/c1-10(2)14-8-11(6-7-17(14)21)22-18-13-5-3-4-12(13)16(20)9-15(18)19/h6-10,21H,3-5,20H2,1-2H3
InChIKeyNXSCSJVXZWFGFH-UHFFFAOYSA-N
XLogP4.98
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol (CID 23031125) is 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol is CC(C)c1cc(Oc2c(I)cc(N)c3c2CCC3)ccc1O.
What is the InChIKey of 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol?
The InChIKey is NXSCSJVXZWFGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2/c1-10(2)14-8-11(6-7-17(14)21)22-18-13-5-3-4-12(13)16(20)9-15(18)19/h6-10,21H,3-5,20H2,1-2H3.
What are the key properties of 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol?
4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol has a molecular weight of 409.27 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-iodo-2,3-dihydro-1H-inden-4-yl)oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 23031125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).