3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid

C17H19BrO3 — CID 79563441

IUPAC3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CC3CCC2C3)c(Br)c1
InChIInChI=1S/C17H19BrO3/c18-15-9-11(3-6-17(19)20)2-5-16(15)21-10-14-8-12-1-4-13(14)7-12/h2-3,5-6,9,12-14H,1,4,7-8,10H2,(H,19,20)
InChIKeySJROYHXCAMQXDB-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.36
Rot. Bonds5

About 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid

3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid (PubChem CID 79563441) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
PubChem CID79563441
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CC3CCC2C3)c(Br)c1
InChIInChI=1S/C17H19BrO3/c18-15-9-11(3-6-17(19)20)2-5-16(15)21-10-14-8-12-1-4-13(14)7-12/h2-3,5-6,9,12-14H,1,4,7-8,10H2,(H,19,20)
InChIKeySJROYHXCAMQXDB-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
CID 79563440
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid (CID 79563441) is 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCC2CC3CCC2C3)c(Br)c1.
What is the InChIKey of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid?
The InChIKey is SJROYHXCAMQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c18-15-9-11(3-6-17(19)20)2-5-16(15)21-10-14-8-12-1-4-13(14)7-12/h2-3,5-6,9,12-14H,1,4,7-8,10H2,(H,19,20).
What are the key properties of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid?
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid has a molecular weight of 351.24 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid is sourced from PubChem (CID 79563441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).