3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid

C17H23BrO4 — CID 175497353

IUPAC3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1cc(C=C(C)C(=O)O)ccc1OCCCCCCBr
InChIInChI=1S/C17H23BrO4/c1-13(17(19)20)11-14-7-8-15(16(12-14)21-2)22-10-6-4-3-5-9-18/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyBBBUBNVFRCNPFO-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.52
Rot. Bonds10

About 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid

3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 175497353) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
PubChem CID175497353
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Name3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1cc(C=C(C)C(=O)O)ccc1OCCCCCCBr
InChIInChI=1S/C17H23BrO4/c1-13(17(19)20)11-14-7-8-15(16(12-14)21-2)22-10-6-4-3-5-9-18/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyBBBUBNVFRCNPFO-UHFFFAOYSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 68506990
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470
1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
CID 57102976
methyl 2-[4-(4-bromobutoxy)-3-methoxyphenyl]-2-oxoacetate
CID 101120929
4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde
CID 139649013

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid (CID 175497353) is 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid is COc1cc(C=C(C)C(=O)O)ccc1OCCCCCCBr.
What is the InChIKey of 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is BBBUBNVFRCNPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-13(17(19)20)11-14-7-8-15(16(12-14)21-2)22-10-6-4-3-5-9-18/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid?
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 371.27 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 175497353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).