1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene

C22H18BrClO — CID 141177295

IUPAC1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene
SMILESCc1cccc(OCC=C(c2ccc(Cl)cc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H18BrClO/c1-16-3-2-4-21(15-16)25-14-13-22(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h2-13,15H,14H2,1H3
InChIKeyLMXGWAHTNUDBFN-UHFFFAOYSA-N
MW413.74 g/mol
LogP6.92
Rot. Bonds5

About 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene

1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene (PubChem CID 141177295) has the molecular formula C22H18BrClO and a molecular weight of 413.74 g/mol. Its IUPAC name is 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene
PubChem CID141177295
Molecular FormulaC22H18BrClO
Molecular Weight413.74 g/mol
Exact Mass412.02
IUPAC Name1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene
SMILESCc1cccc(OCC=C(c2ccc(Cl)cc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H18BrClO/c1-16-3-2-4-21(15-16)25-14-13-22(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h2-13,15H,14H2,1H3
InChIKeyLMXGWAHTNUDBFN-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.74
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
(4-bromophenyl) (4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426569
1-(3-chloroprop-2-enoxy)-3-methylbenzene
CID 554611
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
1-bromo-4-[(Z)-4-(4-methylphenoxy)but-2-en-2-yl]benzene
CID 70944733
3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
CID 87464150
1-[3,3-bis[4-(4-chlorophenyl)phenyl]-2-ethoxyprop-2-enoxy]-3-methylbenzene
CID 141085805
2-ethyl-4-(3-methylphenoxy)but-2-enoic acid
CID 77100463
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid
CID 69003872
methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate
CID 10181534

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene?
The IUPAC name of 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene (CID 141177295) is 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene?
The canonical SMILES for 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene is Cc1cccc(OCC=C(c2ccc(Cl)cc2)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene?
The InChIKey is LMXGWAHTNUDBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClO/c1-16-3-2-4-21(15-16)25-14-13-22(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h2-13,15H,14H2,1H3.
What are the key properties of 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene?
1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene has a molecular weight of 413.74 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene is sourced from PubChem (CID 141177295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).