1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene

C22H17BrO — CID 162400233

IUPAC1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene
SMILESCOc1ccc(C2=C(c3ccccc3)c3ccccc3C2Br)cc1
InChIInChI=1S/C22H17BrO/c1-24-17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22(21)23/h2-14,22H,1H3
InChIKeySDPSWPKPGPOBKP-UHFFFAOYSA-N
MW377.28 g/mol
LogP6.10
Rot. Bonds3

About 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene

1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene (PubChem CID 162400233) has the molecular formula C22H17BrO and a molecular weight of 377.28 g/mol. Its IUPAC name is 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene.

Molecular Properties

Compound Name1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene
PubChem CID162400233
Molecular FormulaC22H17BrO
Molecular Weight377.28 g/mol
Exact Mass376.05
IUPAC Name1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene
SMILESCOc1ccc(C2=C(c3ccccc3)c3ccccc3C2Br)cc1
InChIInChI=1S/C22H17BrO/c1-24-17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22(21)23/h2-14,22H,1H3
InChIKeySDPSWPKPGPOBKP-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene?
The IUPAC name of 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene (CID 162400233) is 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene.
What is the SMILES notation for 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene?
The canonical SMILES for 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene is COc1ccc(C2=C(c3ccccc3)c3ccccc3C2Br)cc1.
What is the InChIKey of 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene?
The InChIKey is SDPSWPKPGPOBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO/c1-24-17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22(21)23/h2-14,22H,1H3.
What are the key properties of 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene?
1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene has a molecular weight of 377.28 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-methoxyphenyl)-3-phenyl-1H-indene is sourced from PubChem (CID 162400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).