methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate

C14H17BrO5 — CID 101120929

IUPACmethyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(OCCCCBr)c(OC)c1
InChIInChI=1S/C14H17BrO5/c1-18-12-9-10(13(16)14(17)19-2)5-6-11(12)20-8-4-3-7-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNNETTZRBGYUZSX-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.60
Rot. Bonds8

About methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate

methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate (PubChem CID 101120929) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate
PubChem CID101120929
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Namemethyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(OCCCCBr)c(OC)c1
InChIInChI=1S/C14H17BrO5/c1-18-12-9-10(13(16)14(17)19-2)5-6-11(12)20-8-4-3-7-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNNETTZRBGYUZSX-UHFFFAOYSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
CID 57102976
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-(3-bromopropoxy)-2,4-dimethoxybenzene
CID 119089808
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate (CID 101120929) is methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate is COC(=O)C(=O)c1ccc(OCCCCBr)c(OC)c1.
What is the InChIKey of methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate?
The InChIKey is NNETTZRBGYUZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-18-12-9-10(13(16)14(17)19-2)5-6-11(12)20-8-4-3-7-15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate?
methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate has a molecular weight of 345.19 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate is sourced from PubChem (CID 101120929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).