(2,4-dibromo-6-chlorophenyl) pentanoate

C11H11Br2ClO2 — CID 90878938

IUPAC(2,4-dibromo-6-chlorophenyl) pentanoate
SMILESCCCCC(=O)Oc1c(Cl)cc(Br)cc1Br
InChIInChI=1S/C11H11Br2ClO2/c1-2-3-4-10(15)16-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3
InChIKeyJVVGTNZBTDGHTC-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.96
Rot. Bonds4

About (2,4-dibromo-6-chlorophenyl) pentanoate

(2,4-dibromo-6-chlorophenyl) pentanoate (PubChem CID 90878938) has the molecular formula C11H11Br2ClO2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (2,4-dibromo-6-chlorophenyl) pentanoate.

Molecular Properties

Compound Name(2,4-dibromo-6-chlorophenyl) pentanoate
PubChem CID90878938
Molecular FormulaC11H11Br2ClO2
Molecular Weight370.47 g/mol
Exact Mass367.88
IUPAC Name(2,4-dibromo-6-chlorophenyl) pentanoate
SMILESCCCCC(=O)Oc1c(Cl)cc(Br)cc1Br
InChIInChI=1S/C11H11Br2ClO2/c1-2-3-4-10(15)16-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3
InChIKeyJVVGTNZBTDGHTC-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) propanoate
CID 3018659
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
CID 87706469
(1,2,5-trihydroxy-4-pentanoyloxypyrrol-3-yl) pentanoate
CID 91501066
(2-amino-3,5-dichlorophenyl) pentanoate
CID 174707649
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
2-(2,4-dibromo-6-chlorophenoxy)acetamide
CID 91674426

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-6-chlorophenyl) pentanoate?
The IUPAC name of (2,4-dibromo-6-chlorophenyl) pentanoate (CID 90878938) is (2,4-dibromo-6-chlorophenyl) pentanoate.
What is the SMILES notation for (2,4-dibromo-6-chlorophenyl) pentanoate?
The canonical SMILES for (2,4-dibromo-6-chlorophenyl) pentanoate is CCCCC(=O)Oc1c(Cl)cc(Br)cc1Br.
What is the InChIKey of (2,4-dibromo-6-chlorophenyl) pentanoate?
The InChIKey is JVVGTNZBTDGHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2ClO2/c1-2-3-4-10(15)16-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3.
What are the key properties of (2,4-dibromo-6-chlorophenyl) pentanoate?
(2,4-dibromo-6-chlorophenyl) pentanoate has a molecular weight of 370.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-6-chlorophenyl) pentanoate is sourced from PubChem (CID 90878938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).