4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid

C23H28BrNO5 — CID 70363903

IUPAC4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)O)cc1.Nc1ccc(Br)cc1
InChIInChI=1S/C17H22O5.C6H6BrN/c1-2-16(18)22-13-7-5-3-4-6-12-21-15-10-8-14(9-11-15)17(19)20;7-5-1-3-6(8)4-2-5/h2,8-11H,1,3-7,12-13H2,(H,19,20);1-4H,8H2
InChIKeyYITZQLLREKDCDI-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.47
Rot. Bonds11

About 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid

4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid (PubChem CID 70363903) has the molecular formula C23H28BrNO5 and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid.

Molecular Properties

Compound Name4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid
PubChem CID70363903
Molecular FormulaC23H28BrNO5
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)O)cc1.Nc1ccc(Br)cc1
InChIInChI=1S/C17H22O5.C6H6BrN/c1-2-16(18)22-13-7-5-3-4-6-12-21-15-10-8-14(9-11-15)17(19)20;7-5-1-3-6(8)4-2-5/h2,8-11H,1,3-7,12-13H2,(H,19,20);1-4H,8H2
InChIKeyYITZQLLREKDCDI-UHFFFAOYSA-N
XLogP5.47
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate
CID 118554210
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[(E)-2-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 168764604

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid?
The IUPAC name of 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid (CID 70363903) is 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid.
What is the SMILES notation for 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid?
The canonical SMILES for 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid is C=CC(=O)OCCCCCCCOc1ccc(C(=O)O)cc1.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid?
The InChIKey is YITZQLLREKDCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5.C6H6BrN/c1-2-16(18)22-13-7-5-3-4-6-12-21-15-10-8-14(9-11-15)17(19)20;7-5-1-3-6(8)4-2-5/h2,8-11H,1,3-7,12-13H2,(H,19,20);1-4H,8H2.
What are the key properties of 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid?
4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid has a molecular weight of 478.38 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid is sourced from PubChem (CID 70363903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).