1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene

C21H24Br2O3 — CID 21466460

IUPAC1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
SMILESCC(C)Oc1ccc(Oc2ccc(OCC=C(Br)Br)c(C(C)C)c2)cc1
InChIInChI=1S/C21H24Br2O3/c1-14(2)19-13-18(9-10-20(19)24-12-11-21(22)23)26-17-7-5-16(6-8-17)25-15(3)4/h5-11,13-15H,12H2,1-4H3
InChIKeyLQMDIJQLWIAKAN-UHFFFAOYSA-N
MW484.23 g/mol
LogP7.40
Rot. Bonds8

About 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene

1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene (PubChem CID 21466460) has the molecular formula C21H24Br2O3 and a molecular weight of 484.23 g/mol. Its IUPAC name is 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene.

Molecular Properties

Compound Name1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
PubChem CID21466460
Molecular FormulaC21H24Br2O3
Molecular Weight484.23 g/mol
Exact Mass482.01
IUPAC Name1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
SMILESCC(C)Oc1ccc(Oc2ccc(OCC=C(Br)Br)c(C(C)C)c2)cc1
InChIInChI=1S/C21H24Br2O3/c1-14(2)19-13-18(9-10-20(19)24-12-11-21(22)23)26-17-7-5-16(6-8-17)25-15(3)4/h5-11,13-15H,12H2,1-4H3
InChIKeyLQMDIJQLWIAKAN-UHFFFAOYSA-N
XLogP7.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.23
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene?
The IUPAC name of 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene (CID 21466460) is 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene.
What is the SMILES notation for 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene?
The canonical SMILES for 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene is CC(C)Oc1ccc(Oc2ccc(OCC=C(Br)Br)c(C(C)C)c2)cc1.
What is the InChIKey of 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene?
The InChIKey is LQMDIJQLWIAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2O3/c1-14(2)19-13-18(9-10-20(19)24-12-11-21(22)23)26-17-7-5-16(6-8-17)25-15(3)4/h5-11,13-15H,12H2,1-4H3.
What are the key properties of 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene?
1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene has a molecular weight of 484.23 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene is sourced from PubChem (CID 21466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).