4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene

C18H18BrClO2 — CID 59557786

IUPAC4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene
SMILESC=COC(C)COc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C18H18BrClO2/c1-3-21-13(2)12-22-17-7-4-14(5-8-17)10-15-11-16(19)6-9-18(15)20/h3-9,11,13H,1,10,12H2,2H3
InChIKeyPGUIVKIHJSDFHG-UHFFFAOYSA-N
MW381.70 g/mol
LogP5.62
Rot. Bonds7

About 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene

4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene (PubChem CID 59557786) has the molecular formula C18H18BrClO2 and a molecular weight of 381.70 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene
PubChem CID59557786
Molecular FormulaC18H18BrClO2
Molecular Weight381.70 g/mol
Exact Mass380.02
IUPAC Name4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene
SMILESC=COC(C)COc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C18H18BrClO2/c1-3-21-13(2)12-22-17-7-4-14(5-8-17)10-15-11-16(19)6-9-18(15)20/h3-9,11,13H,1,10,12H2,2H3
InChIKeyPGUIVKIHJSDFHG-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 59557784
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
CID 59557755
3-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]propan-1-ol
CID 59557756
1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene
CID 86728582
4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene
CID 90183082
1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene
CID 59557690
9,9-bis[4-(2-ethenoxypropoxy)phenyl]fluorene
CID 68928055
2-(5-bromo-2-chlorophenyl)ethoxy-tri(propan-2-yl)silane
CID 168914954
5-[(5-bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methoxybenzene
CID 59235389
1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene
CID 123745786
N-[(5-bromo-2-chlorophenyl)methyl]-2-methoxypropan-1-amine
CID 102795107

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene?
The IUPAC name of 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene (CID 59557786) is 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene?
The canonical SMILES for 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene is C=COC(C)COc1ccc(Cc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene?
The InChIKey is PGUIVKIHJSDFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO2/c1-3-21-13(2)12-22-17-7-4-14(5-8-17)10-15-11-16(19)6-9-18(15)20/h3-9,11,13H,1,10,12H2,2H3.
What are the key properties of 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene?
4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene has a molecular weight of 381.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene is sourced from PubChem (CID 59557786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).