1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene

C23H28Br2O3 — CID 21466485

IUPAC1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene
SMILESCCCc1cc(Oc2ccc(OCC)cc2)c(C(C)C)cc1OCC=C(Br)Br
InChIInChI=1S/C23H28Br2O3/c1-5-7-17-14-22(28-19-10-8-18(9-11-19)26-6-2)20(16(3)4)15-21(17)27-13-12-23(24)25/h8-12,14-16H,5-7,13H2,1-4H3
InChIKeyKMHOUJSYOOTTSO-UHFFFAOYSA-N
MW512.28 g/mol
LogP7.96
Rot. Bonds10

About 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene

1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene (PubChem CID 21466485) has the molecular formula C23H28Br2O3 and a molecular weight of 512.28 g/mol. Its IUPAC name is 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene.

Molecular Properties

Compound Name1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene
PubChem CID21466485
Molecular FormulaC23H28Br2O3
Molecular Weight512.28 g/mol
Exact Mass510.04
IUPAC Name1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene
SMILESCCCc1cc(Oc2ccc(OCC)cc2)c(C(C)C)cc1OCC=C(Br)Br
InChIInChI=1S/C23H28Br2O3/c1-5-7-17-14-22(28-19-10-8-18(9-11-19)26-6-2)20(16(3)4)15-21(17)27-13-12-23(24)25/h8-12,14-16H,5-7,13H2,1-4H3
InChIKeyKMHOUJSYOOTTSO-UHFFFAOYSA-N
XLogP7.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.28
LogP ≤ 57.96
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)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene?
The IUPAC name of 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene (CID 21466485) is 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene.
What is the SMILES notation for 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene?
The canonical SMILES for 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene is CCCc1cc(Oc2ccc(OCC)cc2)c(C(C)C)cc1OCC=C(Br)Br.
What is the InChIKey of 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene?
The InChIKey is KMHOUJSYOOTTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Br2O3/c1-5-7-17-14-22(28-19-10-8-18(9-11-19)26-6-2)20(16(3)4)15-21(17)27-13-12-23(24)25/h8-12,14-16H,5-7,13H2,1-4H3.
What are the key properties of 1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene?
1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene has a molecular weight of 512.28 g/mol, XLogP of 7.96, 10 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)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene is sourced from PubChem (CID 21466485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).