3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid

C25H29BrO5 — CID 19921954

IUPAC3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
SMILESCCOC(=O)c1cccc(C(=O)c2ccc(CCCCCCBr)c(CCC(=O)O)c2)c1
InChIInChI=1S/C25H29BrO5/c1-2-31-25(30)22-10-7-9-20(17-22)24(29)21-12-11-18(8-5-3-4-6-15-26)19(16-21)13-14-23(27)28/h7,9-12,16-17H,2-6,8,13-15H2,1H3,(H,27,28)
InChIKeyMPRAPEAFJPIZGK-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.61
Rot. Bonds13

About 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid

3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid (PubChem CID 19921954) has the molecular formula C25H29BrO5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
PubChem CID19921954
Molecular FormulaC25H29BrO5
Molecular Weight489.41 g/mol
Exact Mass488.12
IUPAC Name3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
SMILESCCOC(=O)c1cccc(C(=O)c2ccc(CCCCCCBr)c(CCC(=O)O)c2)c1
InChIInChI=1S/C25H29BrO5/c1-2-31-25(30)22-10-7-9-20(17-22)24(29)21-12-11-18(8-5-3-4-6-15-26)19(16-21)13-14-23(27)28/h7,9-12,16-17H,2-6,8,13-15H2,1H3,(H,27,28)
InChIKeyMPRAPEAFJPIZGK-UHFFFAOYSA-N
XLogP5.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
diethyl benzene-1,3-dicarboxylate
CID 12491
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
CID 14739656
ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
CID 57217303
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid (CID 19921954) is 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid is CCOC(=O)c1cccc(C(=O)c2ccc(CCCCCCBr)c(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid?
The InChIKey is MPRAPEAFJPIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrO5/c1-2-31-25(30)22-10-7-9-20(17-22)24(29)21-12-11-18(8-5-3-4-6-15-26)19(16-21)13-14-23(27)28/h7,9-12,16-17H,2-6,8,13-15H2,1H3,(H,27,28).
What are the key properties of 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid?
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid has a molecular weight of 489.41 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 19921954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).