2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene

C20H21Br2ClO3 — CID 21466555

IUPAC2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene
SMILESCCOc1ccc(Oc2ccc(OCC=C(Br)Br)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C20H21Br2ClO3/c1-4-24-14-5-8-19(17(23)12-14)26-15-6-7-18(16(11-15)13(2)3)25-10-9-20(21)22/h5-9,11-13H,4,10H2,1-3H3
InChIKeyNMIKCUOHMUFXBG-UHFFFAOYSA-N
MW504.65 g/mol
LogP7.66
Rot. Bonds8

About 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene

2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene (PubChem CID 21466555) has the molecular formula C20H21Br2ClO3 and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene.

Molecular Properties

Compound Name2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene
PubChem CID21466555
Molecular FormulaC20H21Br2ClO3
Molecular Weight504.65 g/mol
Exact Mass501.95
IUPAC Name2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene
SMILESCCOc1ccc(Oc2ccc(OCC=C(Br)Br)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C20H21Br2ClO3/c1-4-24-14-5-8-19(17(23)12-14)26-15-6-7-18(16(11-15)13(2)3)25-10-9-20(21)22/h5-9,11-13H,4,10H2,1-3H3
InChIKeyNMIKCUOHMUFXBG-UHFFFAOYSA-N
XLogP7.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 57.66
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-(3,3-dibromoprop-2-enoxy)-4-(4-ethoxyphenoxy)-5-propan-2-yl-2-propylbenzene
CID 21466485
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
1,4-dichloro-2-(4-chlorophenoxy)-5-(3,3-dibromoprop-2-enoxy)benzene
CID 21466428
1-chloro-2-(3,3-dibromoprop-2-enoxy)-4-methyl-5-(4-propan-2-yloxyphenoxy)benzene
CID 21466144
1-[3-chloro-4-(3-ethoxyphenoxy)phenyl]ethanol
CID 62911183
4-(4-ethoxyphenoxy)-3-propan-2-ylphenol
CID 21466412
1,3-dichloro-5-[3-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]benzene
CID 21466190
1-(3,3-dibromoprop-2-enoxy)-2-ethynyl-4-(4-propan-2-yloxyphenoxy)benzene
CID 21466251
4-(4-ethoxyphenoxy)-1-phenylmethoxy-2-propan-2-ylbenzene
CID 21466253
1-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 62912758
4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenol
CID 54056619

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene?
The IUPAC name of 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene (CID 21466555) is 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene.
What is the SMILES notation for 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene?
The canonical SMILES for 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene is CCOc1ccc(Oc2ccc(OCC=C(Br)Br)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene?
The InChIKey is NMIKCUOHMUFXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2ClO3/c1-4-24-14-5-8-19(17(23)12-14)26-15-6-7-18(16(11-15)13(2)3)25-10-9-20(21)22/h5-9,11-13H,4,10H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene?
2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene has a molecular weight of 504.65 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3,3-dibromoprop-2-enoxy)-3-propan-2-ylphenoxy]-4-ethoxybenzene is sourced from PubChem (CID 21466555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).