methyl 4-(2-bromoethoxy)-3-chlorobenzoate

C10H10BrClO3 — CID 54595805

IUPACmethyl 4-(2-bromoethoxy)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(OCCBr)c(Cl)c1
InChIInChI=1S/C10H10BrClO3/c1-14-10(13)7-2-3-9(8(12)6-7)15-5-4-11/h2-3,6H,4-5H2,1H3
InChIKeyKCXJTYFMIJPMIC-UHFFFAOYSA-N
MW293.54 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-(2-bromoethoxy)-3-chlorobenzoate

methyl 4-(2-bromoethoxy)-3-chlorobenzoate (PubChem CID 54595805) has the molecular formula C10H10BrClO3 and a molecular weight of 293.54 g/mol. Its IUPAC name is methyl 4-(2-bromoethoxy)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromoethoxy)-3-chlorobenzoate
PubChem CID54595805
Molecular FormulaC10H10BrClO3
Molecular Weight293.54 g/mol
Exact Mass291.95
IUPAC Namemethyl 4-(2-bromoethoxy)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(OCCBr)c(Cl)c1
InChIInChI=1S/C10H10BrClO3/c1-14-10(13)7-2-3-9(8(12)6-7)15-5-4-11/h2-3,6H,4-5H2,1H3
InChIKeyKCXJTYFMIJPMIC-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 112772161
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
methyl 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
CID 55321046
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromoethoxy)-3-chlorobenzoate?
The IUPAC name of methyl 4-(2-bromoethoxy)-3-chlorobenzoate (CID 54595805) is methyl 4-(2-bromoethoxy)-3-chlorobenzoate.
What is the SMILES notation for methyl 4-(2-bromoethoxy)-3-chlorobenzoate?
The canonical SMILES for methyl 4-(2-bromoethoxy)-3-chlorobenzoate is COC(=O)c1ccc(OCCBr)c(Cl)c1.
What is the InChIKey of methyl 4-(2-bromoethoxy)-3-chlorobenzoate?
The InChIKey is KCXJTYFMIJPMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO3/c1-14-10(13)7-2-3-9(8(12)6-7)15-5-4-11/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-(2-bromoethoxy)-3-chlorobenzoate?
methyl 4-(2-bromoethoxy)-3-chlorobenzoate has a molecular weight of 293.54 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromoethoxy)-3-chlorobenzoate is sourced from PubChem (CID 54595805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).