1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate

C36H49Br3O6 — CID 158050865

IUPAC1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate
SMILESBrc1ccc(Br)cc1.CCCC1(C(=O)OCC)CCC(=O)CC1.CCCC1(C(=O)OCC)CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrO3.C12H20O3.C6H4Br2/c1-3-9-17(16(20)22-4-2)10-12-18(21,13-11-17)14-5-7-15(19)8-6-14;1-3-7-12(11(14)15-4-2)8-5-10(13)6-9-12;7-5-1-2-6(8)4-3-5/h5-8,21H,3-4,9-13H2,1-2H3;3-9H2,1-2H3;1-4H
InChIKeyFJLSFRVPBGYWSC-UHFFFAOYSA-N
MW817.49 g/mol
LogP10.25
Rot. Bonds9

About 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate

1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate (PubChem CID 158050865) has the molecular formula C36H49Br3O6 and a molecular weight of 817.49 g/mol. Its IUPAC name is 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate
PubChem CID158050865
Molecular FormulaC36H49Br3O6
Molecular Weight817.49 g/mol
Exact Mass814.11
IUPAC Name1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate
SMILESBrc1ccc(Br)cc1.CCCC1(C(=O)OCC)CCC(=O)CC1.CCCC1(C(=O)OCC)CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrO3.C12H20O3.C6H4Br2/c1-3-9-17(16(20)22-4-2)10-12-18(21,13-11-17)14-5-7-15(19)8-6-14;1-3-7-12(11(14)15-4-2)8-5-10(13)6-9-12;7-5-1-2-6(8)4-3-5/h5-8,21H,3-4,9-13H2,1-2H3;3-9H2,1-2H3;1-4H
InChIKeyFJLSFRVPBGYWSC-UHFFFAOYSA-N
XLogP10.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.49
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate?
The IUPAC name of 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate (CID 158050865) is 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate.
What is the SMILES notation for 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate?
The canonical SMILES for 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate is Brc1ccc(Br)cc1.CCCC1(C(=O)OCC)CCC(=O)CC1.CCCC1(C(=O)OCC)CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate?
The InChIKey is FJLSFRVPBGYWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO3.C12H20O3.C6H4Br2/c1-3-9-17(16(20)22-4-2)10-12-18(21,13-11-17)14-5-7-15(19)8-6-14;1-3-7-12(11(14)15-4-2)8-5-10(13)6-9-12;7-5-1-2-6(8)4-3-5/h5-8,21H,3-4,9-13H2,1-2H3;3-9H2,1-2H3;1-4H.
What are the key properties of 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate?
1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate has a molecular weight of 817.49 g/mol, XLogP of 10.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromobenzene;ethyl 4-(4-bromophenyl)-4-hydroxy-1-propylcyclohexane-1-carboxylate;ethyl 4-oxo-1-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 158050865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).