4-pyren-1-ylbutyl prop-2-enoate

C23H20O2 — CID 71405631

IUPAC4-pyren-1-ylbutyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H20O2/c1-2-21(24)25-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)23(19)22(17)18/h2,5,7-14H,1,3-4,6,15H2
InChIKeyXOYPDEVOCWZGPN-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.64
Rot. Bonds6

About 4-pyren-1-ylbutyl prop-2-enoate

4-pyren-1-ylbutyl prop-2-enoate (PubChem CID 71405631) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-pyren-1-ylbutyl prop-2-enoate.

Molecular Properties

Compound Name4-pyren-1-ylbutyl prop-2-enoate
PubChem CID71405631
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name4-pyren-1-ylbutyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H20O2/c1-2-21(24)25-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)23(19)22(17)18/h2,5,7-14H,1,3-4,6,15H2
InChIKeyXOYPDEVOCWZGPN-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.64
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'}

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Related Compounds

1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
CID 132512690
4-pyren-1-ylbutanoic acid
CID 158173508
5-(2,4-diaminophenyl)pentyl prop-2-enoate
CID 141309380
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
CID 146652352

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-ylbutyl prop-2-enoate?
The IUPAC name of 4-pyren-1-ylbutyl prop-2-enoate (CID 71405631) is 4-pyren-1-ylbutyl prop-2-enoate.
What is the SMILES notation for 4-pyren-1-ylbutyl prop-2-enoate?
The canonical SMILES for 4-pyren-1-ylbutyl prop-2-enoate is C=CC(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-ylbutyl prop-2-enoate?
The InChIKey is XOYPDEVOCWZGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c1-2-21(24)25-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)23(19)22(17)18/h2,5,7-14H,1,3-4,6,15H2.
What are the key properties of 4-pyren-1-ylbutyl prop-2-enoate?
4-pyren-1-ylbutyl prop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutyl prop-2-enoate is sourced from PubChem (CID 71405631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).