1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene

C38H30O2 — CID 102109995

IUPAC1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
SMILESCC(COCc1ccc2ccc3cccc4ccc1c2c34)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H30O2/c1-24(20-39-22-31-14-12-29-10-8-25-4-2-6-27-16-18-33(31)37(29)35(25)27)21-40-23-32-15-13-30-11-9-26-5-3-7-28-17-19-34(32)38(30)36(26)28/h2-19,24H,20-23H2,1H3
InChIKeyCLJMNGYQMMUPCK-UHFFFAOYSA-N
MW518.66 g/mol
LogP9.85
Rot. Bonds8

About 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene

1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene (PubChem CID 102109995) has the molecular formula C38H30O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene.

Molecular Properties

Compound Name1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
PubChem CID102109995
Molecular FormulaC38H30O2
Molecular Weight518.66 g/mol
Exact Mass518.22
IUPAC Name1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
SMILESCC(COCc1ccc2ccc3cccc4ccc1c2c34)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H30O2/c1-24(20-39-22-31-14-12-29-10-8-25-4-2-6-27-16-18-33(31)37(29)35(25)27)21-40-23-32-15-13-30-11-9-26-5-3-7-28-17-19-34(32)38(30)36(26)28/h2-19,24H,20-23H2,1H3
InChIKeyCLJMNGYQMMUPCK-UHFFFAOYSA-N
XLogP9.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671
3-(pyren-1-ylmethoxy)propane-1,2-diol
CID 58590320
ethane;1-(methoxymethyl)pyrene
CID 160555515
1-(prop-2-enoxymethyl)pyrene
CID 15180727
1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene
CID 59325762
6-(pyren-1-ylmethoxy)hexan-1-amine
CID 59846991
3-(prop-2-ynoxymethyl)perylene
CID 86224956
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene
CID 174996833
pyren-1-ylmethyl propanoate
CID 101198857
pyren-1-ylmethyl dihydrogen phosphate
CID 87084266

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene?
The IUPAC name of 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene (CID 102109995) is 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene.
What is the SMILES notation for 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene?
The canonical SMILES for 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene is CC(COCc1ccc2ccc3cccc4ccc1c2c34)COCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene?
The InChIKey is CLJMNGYQMMUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O2/c1-24(20-39-22-31-14-12-29-10-8-25-4-2-6-27-16-18-33(31)37(29)35(25)27)21-40-23-32-15-13-30-11-9-26-5-3-7-28-17-19-34(32)38(30)36(26)28/h2-19,24H,20-23H2,1H3.
What are the key properties of 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene?
1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene has a molecular weight of 518.66 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene is sourced from PubChem (CID 102109995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).