2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene

C18H18BrClO — CID 106893992

IUPAC2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
SMILESCCOc1ccc(C(Cl)C2Cc3ccccc3C2)cc1Br
InChIInChI=1S/C18H18BrClO/c1-2-21-17-8-7-14(11-16(17)19)18(20)15-9-12-5-3-4-6-13(12)10-15/h3-8,11,15,18H,2,9-10H2,1H3
InChIKeyAFXUXLNWJUTVBH-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.54
Rot. Bonds4

About 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene

2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene (PubChem CID 106893992) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
PubChem CID106893992
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
SMILESCCOc1ccc(C(Cl)C2Cc3ccccc3C2)cc1Br
InChIInChI=1S/C18H18BrClO/c1-2-21-17-8-7-14(11-16(17)19)18(20)15-9-12-5-3-4-6-13(12)10-15/h3-8,11,15,18H,2,9-10H2,1H3
InChIKeyAFXUXLNWJUTVBH-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
CID 104661570
2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
CID 107182624
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893808
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene
CID 103310796

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
The IUPAC name of 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene (CID 106893992) is 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene is CCOc1ccc(C(Cl)C2Cc3ccccc3C2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
The InChIKey is AFXUXLNWJUTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-2-21-17-8-7-14(11-16(17)19)18(20)15-9-12-5-3-4-6-13(12)10-15/h3-8,11,15,18H,2,9-10H2,1H3.
What are the key properties of 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene?
2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene has a molecular weight of 365.70 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 106893992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).