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

C20H18Br2O3 — CID 21466251

IUPAC1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene
SMILESC#Cc1cc(Oc2ccc(OC(C)C)cc2)ccc1OCC=C(Br)Br
InChIInChI=1S/C20H18Br2O3/c1-4-15-13-18(9-10-19(15)23-12-11-20(21)22)25-17-7-5-16(6-8-17)24-14(2)3/h1,5-11,13-14H,12H2,2-3H3
InChIKeyLDSCQDQWQPHQJW-UHFFFAOYSA-N
MW466.17 g/mol
LogP6.26
Rot. Bonds7

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

1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene (PubChem CID 21466251) has the molecular formula C20H18Br2O3 and a molecular weight of 466.17 g/mol. Its IUPAC name is 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene.

Molecular Properties

Compound Name1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene
PubChem CID21466251
Molecular FormulaC20H18Br2O3
Molecular Weight466.17 g/mol
Exact Mass463.96
IUPAC Name1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene
SMILESC#Cc1cc(Oc2ccc(OC(C)C)cc2)ccc1OCC=C(Br)Br
InChIInChI=1S/C20H18Br2O3/c1-4-15-13-18(9-10-19(15)23-12-11-20(21)22)25-17-7-5-16(6-8-17)24-14(2)3/h1,5-11,13-14H,12H2,2-3H3
InChIKeyLDSCQDQWQPHQJW-UHFFFAOYSA-N
XLogP6.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene?
The IUPAC name of 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene (CID 21466251) is 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene.
What is the SMILES notation for 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene?
The canonical SMILES for 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene is C#Cc1cc(Oc2ccc(OC(C)C)cc2)ccc1OCC=C(Br)Br.
What is the InChIKey of 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene?
The InChIKey is LDSCQDQWQPHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O3/c1-4-15-13-18(9-10-19(15)23-12-11-20(21)22)25-17-7-5-16(6-8-17)24-14(2)3/h1,5-11,13-14H,12H2,2-3H3.
What are the key properties of 1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene?
1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene has a molecular weight of 466.17 g/mol, XLogP of 6.26, 7 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-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene is sourced from PubChem (CID 21466251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).