ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate

C14H18BrClO3 — CID 139659897

IUPACethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCCCCBr)c(Cl)c1
InChIInChI=1S/C14H18BrClO3/c1-2-18-14(17)10-11-5-6-13(12(16)9-11)19-8-4-3-7-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyYSFNVCCQHLOZIR-UHFFFAOYSA-N
MW349.65 g/mol
LogP4.00
Rot. Bonds8

About ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate

ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate (PubChem CID 139659897) has the molecular formula C14H18BrClO3 and a molecular weight of 349.65 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
PubChem CID139659897
Molecular FormulaC14H18BrClO3
Molecular Weight349.65 g/mol
Exact Mass348.01
IUPAC Nameethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCCCCBr)c(Cl)c1
InChIInChI=1S/C14H18BrClO3/c1-2-18-14(17)10-11-5-6-13(12(16)9-11)19-8-4-3-7-15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyYSFNVCCQHLOZIR-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 58870372
CID 58870372
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
CID 70984993
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
ethyl 2-[4-methoxy-3-[3-(methylamino)propoxy]phenyl]acetate
CID 58870370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate (CID 139659897) is ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate is CCOC(=O)Cc1ccc(OCCCCBr)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate?
The InChIKey is YSFNVCCQHLOZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3/c1-2-18-14(17)10-11-5-6-13(12(16)9-11)19-8-4-3-7-15/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate?
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate has a molecular weight of 349.65 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate is sourced from PubChem (CID 139659897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).