3-(prop-2-ynoxymethyl)perylene

C24H16O — CID 86224956

IUPAC3-(prop-2-ynoxymethyl)perylene
SMILESC#CCOCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C24H16O/c1-2-14-25-15-17-12-13-22-20-10-4-7-16-6-3-9-19(23(16)20)21-11-5-8-18(17)24(21)22/h1,3-13H,14-15H2
InChIKeyRSRCSHDZXBVBBU-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.89
Rot. Bonds3

About 3-(prop-2-ynoxymethyl)perylene

3-(prop-2-ynoxymethyl)perylene (PubChem CID 86224956) has the molecular formula C24H16O and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(prop-2-ynoxymethyl)perylene.

Molecular Properties

Compound Name3-(prop-2-ynoxymethyl)perylene
PubChem CID86224956
Molecular FormulaC24H16O
Molecular Weight320.39 g/mol
Exact Mass320.12
IUPAC Name3-(prop-2-ynoxymethyl)perylene
SMILESC#CCOCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C24H16O/c1-2-14-25-15-17-12-13-22-20-10-4-7-16-6-3-9-19(23(16)20)21-11-5-8-18(17)24(21)22/h1,3-13H,14-15H2
InChIKeyRSRCSHDZXBVBBU-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(prop-2-ynoxymethyl)perylene 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

11-(perylen-3-ylmethoxy)undecan-1-amine
CID 88525542
1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene
CID 166851069
1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
CID 102109995
CID 175833725
CID 175833725
1-(prop-2-enoxymethyl)pyrene
CID 15180727
3-perylen-3-yloxyperylene
CID 174459664
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
3-perylen-3-ylpropanamide
CID 149172575
perylen-3-ylmethanol;perylen-3-ylmethyl benzoate
CID 167668405
1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671
1-methyl-7-(prop-2-ynoxymethyl)naphthalene
CID 170199430
ethane;1-(methoxymethyl)pyrene
CID 160555515

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynoxymethyl)perylene?
The IUPAC name of 3-(prop-2-ynoxymethyl)perylene (CID 86224956) is 3-(prop-2-ynoxymethyl)perylene.
What is the SMILES notation for 3-(prop-2-ynoxymethyl)perylene?
The canonical SMILES for 3-(prop-2-ynoxymethyl)perylene is C#CCOCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-(prop-2-ynoxymethyl)perylene?
The InChIKey is RSRCSHDZXBVBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O/c1-2-14-25-15-17-12-13-22-20-10-4-7-16-6-3-9-19(23(16)20)21-11-5-8-18(17)24(21)22/h1,3-13H,14-15H2.
What are the key properties of 3-(prop-2-ynoxymethyl)perylene?
3-(prop-2-ynoxymethyl)perylene has a molecular weight of 320.39 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynoxymethyl)perylene is sourced from PubChem (CID 86224956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).