pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate

C20H22BrClO4 — CID 57175262

IUPACpentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate
SMILESCCCC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C20H22BrClO4/c1-4-5-13(2)24-20(23)14(3)25-16-7-9-17(10-8-16)26-19-11-6-15(21)12-18(19)22/h6-14H,4-5H2,1-3H3
InChIKeyVLPQHVLOGBCEKS-UHFFFAOYSA-N
MW441.75 g/mol
LogP6.39
Rot. Bonds8

About pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate

pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate (PubChem CID 57175262) has the molecular formula C20H22BrClO4 and a molecular weight of 441.75 g/mol. Its IUPAC name is pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namepentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate
PubChem CID57175262
Molecular FormulaC20H22BrClO4
Molecular Weight441.75 g/mol
Exact Mass440.04
IUPAC Namepentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate
SMILESCCCC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C20H22BrClO4/c1-4-5-13(2)24-20(23)14(3)25-16-7-9-17(10-8-16)26-19-11-6-15(21)12-18(19)22/h6-14H,4-5H2,1-3H3
InChIKeyVLPQHVLOGBCEKS-UHFFFAOYSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.75
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
ethyl 4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoate
CID 54017619
(E)-4-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoic acid
CID 23464160
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
(Z)-2-[4-(4-bromo-2-chlorophenoxy)phenoxy]pent-2-enoyl chloride
CID 88763967
4-(4-bromo-2-chlorophenoxy)pentanehydrazide
CID 63574538
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
N-(4-bromo-2-chlorophenyl)-2-(4-ethoxyphenoxy)propanamide
CID 53267905
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate?
The IUPAC name of pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate (CID 57175262) is pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate?
The canonical SMILES for pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate is CCCC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate?
The InChIKey is VLPQHVLOGBCEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClO4/c1-4-5-13(2)24-20(23)14(3)25-16-7-9-17(10-8-16)26-19-11-6-15(21)12-18(19)22/h6-14H,4-5H2,1-3H3.
What are the key properties of pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate?
pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate has a molecular weight of 441.75 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-[4-(4-bromo-2-chlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 57175262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).