pyren-1-ylmethyl hexa-2,4-dienoate

C23H18O2 — CID 71422707

IUPACpyren-1-ylmethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H18O2/c1-2-3-4-8-21(24)25-15-19-12-11-18-10-9-16-6-5-7-17-13-14-20(19)23(18)22(16)17/h2-14H,15H2,1H3
InChIKeyJIHDEOACKLCCER-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.76
Rot. Bonds4

About pyren-1-ylmethyl hexa-2,4-dienoate

pyren-1-ylmethyl hexa-2,4-dienoate (PubChem CID 71422707) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is pyren-1-ylmethyl hexa-2,4-dienoate.

Molecular Properties

Compound Namepyren-1-ylmethyl hexa-2,4-dienoate
PubChem CID71422707
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Namepyren-1-ylmethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H18O2/c1-2-3-4-8-21(24)25-15-19-12-11-18-10-9-16-6-5-7-17-13-14-20(19)23(18)22(16)17/h2-14H,15H2,1H3
InChIKeyJIHDEOACKLCCER-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze pyren-1-ylmethyl hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl hexa-2,4-dienoate?
The IUPAC name of pyren-1-ylmethyl hexa-2,4-dienoate (CID 71422707) is pyren-1-ylmethyl hexa-2,4-dienoate.
What is the SMILES notation for pyren-1-ylmethyl hexa-2,4-dienoate?
The canonical SMILES for pyren-1-ylmethyl hexa-2,4-dienoate is CC=CC=CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl hexa-2,4-dienoate?
The InChIKey is JIHDEOACKLCCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2/c1-2-3-4-8-21(24)25-15-19-12-11-18-10-9-16-6-5-7-17-13-14-20(19)23(18)22(16)17/h2-14H,15H2,1H3.
What are the key properties of pyren-1-ylmethyl hexa-2,4-dienoate?
pyren-1-ylmethyl hexa-2,4-dienoate has a molecular weight of 326.40 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl hexa-2,4-dienoate is sourced from PubChem (CID 71422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).