methyl 3-pyren-1-ylbut-2-enoate

C21H16O2 — CID 3297652

IUPACmethyl 3-pyren-1-ylbut-2-enoate
SMILESCOC(=O)C=C(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O2/c1-13(12-19(22)23-2)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)21(16)20(14)15/h3-12H,1-2H3
InChIKeySBWHQXBYKPPACH-UHFFFAOYSA-N
MW300.36 g/mol
LogP5.16
Rot. Bonds2

About methyl 3-pyren-1-ylbut-2-enoate

methyl 3-pyren-1-ylbut-2-enoate (PubChem CID 3297652) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 3-pyren-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-pyren-1-ylbut-2-enoate
PubChem CID3297652
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Namemethyl 3-pyren-1-ylbut-2-enoate
SMILESCOC(=O)C=C(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H16O2/c1-13(12-19(22)23-2)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)21(16)20(14)15/h3-12H,1-2H3
InChIKeySBWHQXBYKPPACH-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.16
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'}

Analyze methyl 3-pyren-1-ylbut-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

methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
methyl (E)-3-(2-hydroxyphenyl)but-2-enoate
CID 59078190
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
pyrene-1-carbonyl bromide
CID 175286492
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368
methyl (E)-3-phenylbut-2-enoate
CID 5354835
(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
CID 159155150
methyl 3-(methylamino)-3-naphthalen-1-ylprop-2-enoate
CID 70419012
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyren-1-ylbut-2-enoate?
The IUPAC name of methyl 3-pyren-1-ylbut-2-enoate (CID 3297652) is methyl 3-pyren-1-ylbut-2-enoate.
What is the SMILES notation for methyl 3-pyren-1-ylbut-2-enoate?
The canonical SMILES for methyl 3-pyren-1-ylbut-2-enoate is COC(=O)C=C(C)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of methyl 3-pyren-1-ylbut-2-enoate?
The InChIKey is SBWHQXBYKPPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-13(12-19(22)23-2)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)21(16)20(14)15/h3-12H,1-2H3.
What are the key properties of methyl 3-pyren-1-ylbut-2-enoate?
methyl 3-pyren-1-ylbut-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyren-1-ylbut-2-enoate is sourced from PubChem (CID 3297652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).