1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol

C33H23Br5O4 — CID 159305203

IUPAC1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol
SMILESO=C(C(Oc1cccc(Br)c1)c1ccc(Br)cc1)C(Oc1cccc(Br)c1)c1ccc(Br)cc1.Oc1cccc(Br)c1
InChIInChI=1S/C27H18Br4O3.C6H5BrO/c28-19-11-7-17(8-12-19)26(33-23-5-1-3-21(30)15-23)25(32)27(18-9-13-20(29)14-10-18)34-24-6-2-4-22(31)16-24;7-5-2-1-3-6(8)4-5/h1-16,26-27H;1-4,8H
InChIKeyLBVIEKARDDSHOS-UHFFFAOYSA-N
MW883.06 g/mol
LogP11.40
Rot. Bonds8

About 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol

1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol (PubChem CID 159305203) has the molecular formula C33H23Br5O4 and a molecular weight of 883.06 g/mol. Its IUPAC name is 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol.

Molecular Properties

Compound Name1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol
PubChem CID159305203
Molecular FormulaC33H23Br5O4
Molecular Weight883.06 g/mol
Exact Mass877.75
IUPAC Name1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol
SMILESO=C(C(Oc1cccc(Br)c1)c1ccc(Br)cc1)C(Oc1cccc(Br)c1)c1ccc(Br)cc1.Oc1cccc(Br)c1
InChIInChI=1S/C27H18Br4O3.C6H5BrO/c28-19-11-7-17(8-12-19)26(33-23-5-1-3-21(30)15-23)25(32)27(18-9-13-20(29)14-10-18)34-24-6-2-4-22(31)16-24;7-5-2-1-3-6(8)4-5/h1-16,26-27H;1-4,8H
InChIKeyLBVIEKARDDSHOS-UHFFFAOYSA-N
XLogP11.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-bromophenoxy)-2-phenylacetic acid
CID 42181032
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
2-(3-bromophenoxy)-2-fluoroacetic acid
CID 79357675
3-[1-amino-2-(3-bromophenoxy)ethyl]phenol
CID 117242719
(2R)-2-(3-bromophenoxy)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7818419
2-(3-bromophenoxy)-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 7948924
2-(3-bromophenoxy)-N-[3-(methylamino)propyl]-2-phenylacetamide;hydrochloride
CID 119432773
3-[3-(3-bromophenyl)phenyl]phenol
CID 139685507
1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
(3-bromophenyl) 2,2-diphenylacetate
CID 19114604
2-(3-bromophenoxy)-N,N-dimethylpropanamide
CID 43085551
(2S)-2-(4-bromophenoxy)-2-(4-chlorophenyl)acetic acid
CID 124505606

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol?
The IUPAC name of 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol (CID 159305203) is 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol.
What is the SMILES notation for 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol?
The canonical SMILES for 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol is O=C(C(Oc1cccc(Br)c1)c1ccc(Br)cc1)C(Oc1cccc(Br)c1)c1ccc(Br)cc1.Oc1cccc(Br)c1.
What is the InChIKey of 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol?
The InChIKey is LBVIEKARDDSHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br4O3.C6H5BrO/c28-19-11-7-17(8-12-19)26(33-23-5-1-3-21(30)15-23)25(32)27(18-9-13-20(29)14-10-18)34-24-6-2-4-22(31)16-24;7-5-2-1-3-6(8)4-5/h1-16,26-27H;1-4,8H.
What are the key properties of 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol?
1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol has a molecular weight of 883.06 g/mol, XLogP of 11.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-bromophenoxy)-1,3-bis(4-bromophenyl)propan-2-one;3-bromophenol is sourced from PubChem (CID 159305203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).