4-pyren-1-ylbutyl 2-thiophen-3-ylacetate

C26H22O2S — CID 132512690

IUPAC4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H22O2S/c27-24(16-18-13-15-29-17-18)28-14-2-1-4-19-7-8-22-10-9-20-5-3-6-21-11-12-23(19)26(22)25(20)21/h3,5-13,15,17H,1-2,4,14,16H2
InChIKeyFCXQCAVBEKAMTL-UHFFFAOYSA-N
MW398.53 g/mol
LogP6.75
Rot. Bonds7

About 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate

4-pyren-1-ylbutyl 2-thiophen-3-ylacetate (PubChem CID 132512690) has the molecular formula C26H22O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
PubChem CID132512690
Molecular FormulaC26H22O2S
Molecular Weight398.53 g/mol
Exact Mass398.13
IUPAC Name4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H22O2S/c27-24(16-18-13-15-29-17-18)28-14-2-1-4-19-7-8-22-10-9-20-5-3-6-21-11-12-23(19)26(22)25(20)21/h3,5-13,15,17H,1-2,4,14,16H2
InChIKeyFCXQCAVBEKAMTL-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
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
4-pyren-1-ylbutanoic acid
CID 158173508
[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
CID 146652352
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate
CID 123597852
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate
CID 102340429

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate?
The IUPAC name of 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate (CID 132512690) is 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate.
What is the SMILES notation for 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate?
The canonical SMILES for 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate?
The InChIKey is FCXQCAVBEKAMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2S/c27-24(16-18-13-15-29-17-18)28-14-2-1-4-19-7-8-22-10-9-20-5-3-6-21-11-12-23(19)26(22)25(20)21/h3,5-13,15,17H,1-2,4,14,16H2.
What are the key properties of 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate?
4-pyren-1-ylbutyl 2-thiophen-3-ylacetate has a molecular weight of 398.53 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 132512690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).