4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid

C26H26O3 — CID 72618249

IUPAC4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC5CC(C2)C54C3)c1
InChIInChI=1S/C26H26O3/c1-15(8-16-2-4-17(5-3-16)24(28)29)18-6-7-23(27)22(9-18)25-12-20-10-19-11-21(13-25)26(19,20)14-25/h2-9,19-21,27H,10-14H2,1H3,(H,28,29)
InChIKeyXDPCGLXDSXKHGW-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.73
Rot. Bonds4

About 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid

4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid (PubChem CID 72618249) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid
PubChem CID72618249
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC5CC(C2)C54C3)c1
InChIInChI=1S/C26H26O3/c1-15(8-16-2-4-17(5-3-16)24(28)29)18-6-7-23(27)22(9-18)25-12-20-10-19-11-21(13-25)26(19,20)14-25/h2-9,19-21,27H,10-14H2,1H3,(H,28,29)
InChIKeyXDPCGLXDSXKHGW-UHFFFAOYSA-N
XLogP5.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid (CID 72618249) is 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid is CC(=Cc1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC5CC(C2)C54C3)c1.
What is the InChIKey of 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid?
The InChIKey is XDPCGLXDSXKHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-15(8-16-2-4-17(5-3-16)24(28)29)18-6-7-23(27)22(9-18)25-12-20-10-19-11-21(13-25)26(19,20)14-25/h2-9,19-21,27H,10-14H2,1H3,(H,28,29).
What are the key properties of 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid?
4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid has a molecular weight of 386.49 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 72618249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).