methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate

C18H15Br3Cl2O3 — CID 23315409

IUPACmethyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
SMILESCOC(=O)C(CCCOc1c(Br)cc(Br)cc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Br3Cl2O3/c1-25-18(24)13(12-5-4-11(22)9-16(12)23)3-2-6-26-17-14(20)7-10(19)8-15(17)21/h4-5,7-9,13H,2-3,6H2,1H3
InChIKeyCDQGAKHIAZYDAC-UHFFFAOYSA-N
MW589.93 g/mol
LogP7.40
Rot. Bonds7

About methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate

methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate (PubChem CID 23315409) has the molecular formula C18H15Br3Cl2O3 and a molecular weight of 589.93 g/mol. Its IUPAC name is methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
PubChem CID23315409
Molecular FormulaC18H15Br3Cl2O3
Molecular Weight589.93 g/mol
Exact Mass585.79
IUPAC Namemethyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
SMILESCOC(=O)C(CCCOc1c(Br)cc(Br)cc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Br3Cl2O3/c1-25-18(24)13(12-5-4-11(22)9-16(12)23)3-2-6-26-17-14(20)7-10(19)8-15(17)21/h4-5,7-9,13H,2-3,6H2,1H3
InChIKeyCDQGAKHIAZYDAC-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
CID 125465726
methyl (2R)-2-(2,4-dichlorophenyl)-4-(4-fluorophenoxy)butanoate
CID 125465781
methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
CID 125465921
methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
CID 67067425
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 103233959
methyl (2R)-2-(2-bromophenyl)-3-(2,4-dichlorophenyl)propanoate
CID 125467743
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-5-methoxypentanamide
CID 81082315
methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate
CID 21216935

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate?
The IUPAC name of methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate (CID 23315409) is methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate.
What is the SMILES notation for methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate?
The canonical SMILES for methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate is COC(=O)C(CCCOc1c(Br)cc(Br)cc1Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate?
The InChIKey is CDQGAKHIAZYDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br3Cl2O3/c1-25-18(24)13(12-5-4-11(22)9-16(12)23)3-2-6-26-17-14(20)7-10(19)8-15(17)21/h4-5,7-9,13H,2-3,6H2,1H3.
What are the key properties of methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate?
methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate has a molecular weight of 589.93 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate is sourced from PubChem (CID 23315409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).