3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid

C16H20BrNO3 — CID 76983109

IUPAC3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C16H20BrNO3/c17-14-12-13(5-7-16(19)20)4-6-15(14)21-11-3-10-18-8-1-2-9-18/h4-7,12H,1-3,8-11H2,(H,19,20)
InChIKeyOSVUTHWLCAMILH-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.41
Rot. Bonds7

About 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid

3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid (PubChem CID 76983109) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
PubChem CID76983109
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C16H20BrNO3/c17-14-12-13(5-7-16(19)20)4-6-15(14)21-11-3-10-18-8-1-2-9-18/h4-7,12H,1-3,8-11H2,(H,19,20)
InChIKeyOSVUTHWLCAMILH-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921916
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid (CID 76983109) is 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCCN2CCCC2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid?
The InChIKey is OSVUTHWLCAMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-14-12-13(5-7-16(19)20)4-6-15(14)21-11-3-10-18-8-1-2-9-18/h4-7,12H,1-3,8-11H2,(H,19,20).
What are the key properties of 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid has a molecular weight of 354.24 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76983109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).