methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate

C18H17BrClNO4 — CID 31525526

IUPACmethyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrClNO4/c1-24-18(23)12-7-8-15(20)16(10-12)21-17(22)6-3-9-25-14-5-2-4-13(19)11-14/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,22)
InChIKeyJRJKHOSFRDYJQX-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.69
Rot. Bonds7

About methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate

methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate (PubChem CID 31525526) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
PubChem CID31525526
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC Namemethyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrClNO4/c1-24-18(23)12-7-8-15(20)16(10-12)21-17(22)6-3-9-25-14-5-2-4-13(19)11-14/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,22)
InChIKeyJRJKHOSFRDYJQX-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971593
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
4-(3-bromophenoxy)-N-(2,4-dimethoxyphenyl)butanamide
CID 2709343
4-(3-bromophenoxy)-N-(2,3,4-trifluorophenyl)butanamide
CID 7958724
3-(3-bromophenoxy)-N-(3-chloro-2-methylphenyl)propanamide
CID 26589795
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
4-[4-(3-bromophenoxy)butanoylamino]-N,N-dimethylbenzamide
CID 8698575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate (CID 31525526) is methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCCOc2cccc(Br)c2)c1.
What is the InChIKey of methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate?
The InChIKey is JRJKHOSFRDYJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-24-18(23)12-7-8-15(20)16(10-12)21-17(22)6-3-9-25-14-5-2-4-13(19)11-14/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,22).
What are the key properties of methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate?
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate has a molecular weight of 426.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 31525526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).