4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene

C17H14BrCl3O — CID 139085254

IUPAC4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene
SMILESCCOc1ccc([C@]2(c3cc(Br)ccc3Cl)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H14BrCl3O/c1-2-22-13-6-3-11(4-7-13)16(10-17(16,20)21)14-9-12(18)5-8-15(14)19/h3-9H,2,10H2,1H3/t16-/m0/s1
InChIKeyJGBOOEVQQUUFEV-INIZCTEOSA-N
MW420.56 g/mol
LogP6.36
Rot. Bonds4

About 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene

4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene (PubChem CID 139085254) has the molecular formula C17H14BrCl3O and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene
PubChem CID139085254
Molecular FormulaC17H14BrCl3O
Molecular Weight420.56 g/mol
Exact Mass417.93
IUPAC Name4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene
SMILESCCOc1ccc([C@]2(c3cc(Br)ccc3Cl)CC2(Cl)Cl)cc1
InChIInChI=1S/C17H14BrCl3O/c1-2-22-13-6-3-11(4-7-13)16(10-17(16,20)21)14-9-12(18)5-8-15(14)19/h3-9H,2,10H2,1H3/t16-/m0/s1
InChIKeyJGBOOEVQQUUFEV-INIZCTEOSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene?
The IUPAC name of 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene (CID 139085254) is 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene?
The canonical SMILES for 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene is CCOc1ccc([C@]2(c3cc(Br)ccc3Cl)CC2(Cl)Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene?
The InChIKey is JGBOOEVQQUUFEV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14BrCl3O/c1-2-22-13-6-3-11(4-7-13)16(10-17(16,20)21)14-9-12(18)5-8-15(14)19/h3-9H,2,10H2,1H3/t16-/m0/s1.
What are the key properties of 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene?
4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene has a molecular weight of 420.56 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[(1S)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]benzene is sourced from PubChem (CID 139085254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).