1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene

C19H19Br2ClO3 — CID 21466144

IUPAC1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene
SMILESCc1cc(OCC=C(Br)Br)c(Cl)cc1Oc1ccc(OC(C)C)cc1
InChIInChI=1S/C19H19Br2ClO3/c1-12(2)24-14-4-6-15(7-5-14)25-17-11-16(22)18(10-13(17)3)23-9-8-19(20)21/h4-8,10-12H,9H2,1-3H3
InChIKeyARSPINMDYRBTTN-UHFFFAOYSA-N
MW490.62 g/mol
LogP7.24
Rot. Bonds7

About 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene

1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene (PubChem CID 21466144) has the molecular formula C19H19Br2ClO3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene
PubChem CID21466144
Molecular FormulaC19H19Br2ClO3
Molecular Weight490.62 g/mol
Exact Mass487.94
IUPAC Name1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene
SMILESCc1cc(OCC=C(Br)Br)c(Cl)cc1Oc1ccc(OC(C)C)cc1
InChIInChI=1S/C19H19Br2ClO3/c1-12(2)24-14-4-6-15(7-5-14)25-17-11-16(22)18(10-13(17)3)23-9-8-19(20)21/h4-8,10-12H,9H2,1-3H3
InChIKeyARSPINMDYRBTTN-UHFFFAOYSA-N
XLogP7.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dibromoprop-2-enoxy)-2-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 21466460
1,4-dichloro-2-(4-chlorophenoxy)-5-(3,3-dibromoprop-2-enoxy)benzene
CID 21466428
1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene
CID 21466251
2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene
CID 21466555
2,5-dichloro-4-(4-propan-2-yloxyphenoxy)phenol
CID 21466158
1-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene
CID 21466485
1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene
CID 21466330
1,3-dichloro-5-(4-chlorophenoxy)-2-(3,3-dibromoprop-2-enoxy)benzene
CID 139662682
1,3-dichloro-2,5-bis(3,3-dibromoprop-2-enoxy)benzene
CID 54158760
1,3-dichloro-5-(3,3-dibromoprop-2-enoxy)-4-fluoro-2-methoxybenzene
CID 18725391
4-(4-tert-butylphenoxy)-1-(3,3-dibromoprop-2-enoxy)-2-(trifluoromethyl)benzene
CID 21466573
2-[4-(2,4-dichlorophenoxy)phenoxy]propan-1-ol
CID 12804883

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene?
The IUPAC name of 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene (CID 21466144) is 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene.
What is the SMILES notation for 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene?
The canonical SMILES for 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene is Cc1cc(OCC=C(Br)Br)c(Cl)cc1Oc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene?
The InChIKey is ARSPINMDYRBTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2ClO3/c1-12(2)24-14-4-6-15(7-5-14)25-17-11-16(22)18(10-13(17)3)23-9-8-19(20)21/h4-8,10-12H,9H2,1-3H3.
What are the key properties of 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene?
1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene has a molecular weight of 490.62 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene is sourced from PubChem (CID 21466144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).