7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene

C26H27IO2 — CID 23031219

IUPAC7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene
SMILESCc1cc(I)c2c(c1Oc1ccc(OCc3ccccc3)c(C(C)C)c1)CCC2
InChIInChI=1S/C26H27IO2/c1-17(2)23-15-20(12-13-25(23)28-16-19-8-5-4-6-9-19)29-26-18(3)14-24(27)21-10-7-11-22(21)26/h4-6,8-9,12-15,17H,7,10-11,16H2,1-3H3
InChIKeyGXMGQQCCBXCYEY-UHFFFAOYSA-N
MW498.40 g/mol
LogP7.58
Rot. Bonds6

About 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene

7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene (PubChem CID 23031219) has the molecular formula C26H27IO2 and a molecular weight of 498.40 g/mol. Its IUPAC name is 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene
PubChem CID23031219
Molecular FormulaC26H27IO2
Molecular Weight498.40 g/mol
Exact Mass498.11
IUPAC Name7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene
SMILESCc1cc(I)c2c(c1Oc1ccc(OCc3ccccc3)c(C(C)C)c1)CCC2
InChIInChI=1S/C26H27IO2/c1-17(2)23-15-20(12-13-25(23)28-16-19-8-5-4-6-9-19)29-26-18(3)14-24(27)21-10-7-11-22(21)26/h4-6,8-9,12-15,17H,7,10-11,16H2,1-3H3
InChIKeyGXMGQQCCBXCYEY-UHFFFAOYSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene?
The IUPAC name of 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene (CID 23031219) is 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene.
What is the SMILES notation for 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene?
The canonical SMILES for 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene is Cc1cc(I)c2c(c1Oc1ccc(OCc3ccccc3)c(C(C)C)c1)CCC2.
What is the InChIKey of 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene?
The InChIKey is GXMGQQCCBXCYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IO2/c1-17(2)23-15-20(12-13-25(23)28-16-19-8-5-4-6-9-19)29-26-18(3)14-24(27)21-10-7-11-22(21)26/h4-6,8-9,12-15,17H,7,10-11,16H2,1-3H3.
What are the key properties of 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene?
7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene has a molecular weight of 498.40 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene is sourced from PubChem (CID 23031219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).