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

C17H19ClO3 — CID 79563440

IUPAC3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CC3CCC2C3)c(Cl)c1
InChIInChI=1S/C17H19ClO3/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)
InChIKeyCYOBBYFFMFXCEH-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.25
Rot. Bonds5

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

3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid (PubChem CID 79563440) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
PubChem CID79563440
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CC3CCC2C3)c(Cl)c1
InChIInChI=1S/C17H19ClO3/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)
InChIKeyCYOBBYFFMFXCEH-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 103135461
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorobenzonitrile
CID 79552038
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
2-(2-bicyclo[2.2.1]heptanylmethoxy)-4-fluorobenzoic acid
CID 107014523
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid (CID 79563440) is 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCC2CC3CCC2C3)c(Cl)c1.
What is the InChIKey of 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is CYOBBYFFMFXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/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-chlorophenyl]prop-2-enoic acid?
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 306.79 g/mol, XLogP of 4.25, 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-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79563440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).