1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

C23H27BrCl2O5 — CID 70289568

IUPAC1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(Cl)cc1.Clc1ccc(Br)cc1
InChIInChI=1S/C17H23ClO5.C6H4BrCl/c1-11(2)15(19)22-9-17(21,10-23-16(20)12(3)4)13-5-7-14(18)8-6-13;7-5-1-3-6(8)4-2-5/h5-8,11-12,21H,9-10H2,1-4H3;1-4H
InChIKeyBJLNNOMQTXCYKA-UHFFFAOYSA-N
MW534.27 g/mol
LogP6.03
Rot. Bonds7

About 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (PubChem CID 70289568) has the molecular formula C23H27BrCl2O5 and a molecular weight of 534.27 g/mol. Its IUPAC name is 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
PubChem CID70289568
Molecular FormulaC23H27BrCl2O5
Molecular Weight534.27 g/mol
Exact Mass532.04
IUPAC Name1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(Cl)cc1.Clc1ccc(Br)cc1
InChIInChI=1S/C17H23ClO5.C6H4BrCl/c1-11(2)15(19)22-9-17(21,10-23-16(20)12(3)4)13-5-7-14(18)8-6-13;7-5-1-3-6(8)4-2-5/h5-8,11-12,21H,9-10H2,1-4H3;1-4H
InChIKeyBJLNNOMQTXCYKA-UHFFFAOYSA-N
XLogP6.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)-bis(4-chlorophenyl)methanol
CID 2756914
[(2R)-2-(4-chlorophenyl)-2-hydroxypent-4-enyl] acetate
CID 10777371
[5-(4-bromophenyl)-5-(4-chlorophenyl)-2,3-dimethylpentan-2-yl] carbamate
CID 151205304
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 170437308
(3R)-3-(4-chlorophenyl)-3-hydroxypentanamide
CID 100919587
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methylpropanoate
CID 7782405
1-bromo-4-chlorobenzene
CID 7806
4-bromo-N-[2-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 113090383
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
N-[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-hydroxyacetamide
CID 170437238

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (CID 70289568) is 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(Cl)cc1.Clc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The InChIKey is BJLNNOMQTXCYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5.C6H4BrCl/c1-11(2)15(19)22-9-17(21,10-23-16(20)12(3)4)13-5-7-14(18)8-6-13;7-5-1-3-6(8)4-2-5/h5-8,11-12,21H,9-10H2,1-4H3;1-4H.
What are the key properties of 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate has a molecular weight of 534.27 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 70289568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).