1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene

C18H19BrO — CID 68625870

IUPAC1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene
SMILESC=C(c1cccc(Br)c1)C(C)(C)Oc1cccc(C)c1
InChIInChI=1S/C18H19BrO/c1-13-7-5-10-17(11-13)20-18(3,4)14(2)15-8-6-9-16(19)12-15/h5-12H,2H2,1,3-4H3
InChIKeyYLNSMNGFMSGWSK-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.63
Rot. Bonds4

About 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene

1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene (PubChem CID 68625870) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene
PubChem CID68625870
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene
SMILESC=C(c1cccc(Br)c1)C(C)(C)Oc1cccc(C)c1
InChIInChI=1S/C18H19BrO/c1-13-7-5-10-17(11-13)20-18(3,4)14(2)15-8-6-9-16(19)12-15/h5-12H,2H2,1,3-4H3
InChIKeyYLNSMNGFMSGWSK-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methoxy-3-methylbut-1-en-2-yl)-3-methylbenzene
CID 143192963
1-(2-methoxypropan-2-yloxy)-3-methylbenzene
CID 141192093
N,2-dimethyl-2-(3-methylphenoxy)propanamide
CID 58376836
1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene
CID 175270967
1-methyl-3-(trichloromethoxy)benzene
CID 21412926
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-bromo-3-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68762100
1-(1,1-difluoropropoxy)-3-methylbenzene
CID 67588241
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene
CID 123898528
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene?
The IUPAC name of 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene (CID 68625870) is 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene is C=C(c1cccc(Br)c1)C(C)(C)Oc1cccc(C)c1.
What is the InChIKey of 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene?
The InChIKey is YLNSMNGFMSGWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-13-7-5-10-17(11-13)20-18(3,4)14(2)15-8-6-9-16(19)12-15/h5-12H,2H2,1,3-4H3.
What are the key properties of 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene?
1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene has a molecular weight of 331.25 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene is sourced from PubChem (CID 68625870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).