butyl (E)-3-pyren-1-ylprop-2-enoate

C23H20O2 — CID 102493637

IUPACbutyl (E)-3-pyren-1-ylprop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H20O2/c1-2-3-15-25-21(24)14-12-16-7-8-19-10-9-17-5-4-6-18-11-13-20(16)23(19)22(17)18/h4-14H,2-3,15H2,1H3/b14-12+
InChIKeyIJQCKMCMYCUIOW-WYMLVPIESA-N
MW328.41 g/mol
LogP5.94
Rot. Bonds5

About butyl (E)-3-pyren-1-ylprop-2-enoate

butyl (E)-3-pyren-1-ylprop-2-enoate (PubChem CID 102493637) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is butyl (E)-3-pyren-1-ylprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-pyren-1-ylprop-2-enoate
PubChem CID102493637
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Namebutyl (E)-3-pyren-1-ylprop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H20O2/c1-2-3-15-25-21(24)14-12-16-7-8-19-10-9-17-5-4-6-18-11-13-20(16)23(19)22(17)18/h4-14H,2-3,15H2,1H3/b14-12+
InChIKeyIJQCKMCMYCUIOW-WYMLVPIESA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (E)-3-pyren-1-ylprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
CID 126641501
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
butyl (E)-3-(3-methylquinolin-2-yl)prop-2-enoate
CID 101493047
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-pyren-1-ylprop-2-enoate?
The IUPAC name of butyl (E)-3-pyren-1-ylprop-2-enoate (CID 102493637) is butyl (E)-3-pyren-1-ylprop-2-enoate.
What is the SMILES notation for butyl (E)-3-pyren-1-ylprop-2-enoate?
The canonical SMILES for butyl (E)-3-pyren-1-ylprop-2-enoate is CCCCOC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of butyl (E)-3-pyren-1-ylprop-2-enoate?
The InChIKey is IJQCKMCMYCUIOW-WYMLVPIESA-N. The full InChI is InChI=1S/C23H20O2/c1-2-3-15-25-21(24)14-12-16-7-8-19-10-9-17-5-4-6-18-11-13-20(16)23(19)22(17)18/h4-14H,2-3,15H2,1H3/b14-12+.
What are the key properties of butyl (E)-3-pyren-1-ylprop-2-enoate?
butyl (E)-3-pyren-1-ylprop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-pyren-1-ylprop-2-enoate is sourced from PubChem (CID 102493637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).