1-butoxyperylene

C24H20O — CID 175026597

IUPAC1-butoxyperylene
SMILESCCCCOc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C24H20O/c1-2-3-15-25-21-14-13-17-9-5-11-19-18-10-4-7-16-8-6-12-20(22(16)18)24(21)23(17)19/h4-14H,2-3,15H2,1H3
InChIKeyXRFMIQRMERYMMH-UHFFFAOYSA-N
MW324.42 g/mol
LogP6.92
Rot. Bonds4

About 1-butoxyperylene

1-butoxyperylene (PubChem CID 175026597) has the molecular formula C24H20O and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-butoxyperylene.

Molecular Properties

Compound Name1-butoxyperylene
PubChem CID175026597
Molecular FormulaC24H20O
Molecular Weight324.42 g/mol
Exact Mass324.15
IUPAC Name1-butoxyperylene
SMILESCCCCOc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C24H20O/c1-2-3-15-25-21-14-13-17-9-5-11-19-18-10-4-7-16-8-6-12-20(22(16)18)24(21)23(17)19/h4-14H,2-3,15H2,1H3
InChIKeyXRFMIQRMERYMMH-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 56.92
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'}

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Related Compounds

15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene
CID 177422600
1-butoxynaphthalene
CID 13262700
1-chloropentane;perylene
CID 174651563
(2-butoxynaphthalen-1-yl)-trifluoroboranuide
CID 63677253
1,4-dibutoxynaphthalene
CID 22016411
butane;perylene
CID 159762170
1-propan-2-yloxyperylene
CID 57281730
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine
CID 101457944
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
perylen-1-yl formate
CID 57302051
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203

Frequently Asked Questions

What is the IUPAC name of 1-butoxyperylene?
The IUPAC name of 1-butoxyperylene (CID 175026597) is 1-butoxyperylene.
What is the SMILES notation for 1-butoxyperylene?
The canonical SMILES for 1-butoxyperylene is CCCCOc1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of 1-butoxyperylene?
The InChIKey is XRFMIQRMERYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O/c1-2-3-15-25-21-14-13-17-9-5-11-19-18-10-4-7-16-8-6-12-20(22(16)18)24(21)23(17)19/h4-14H,2-3,15H2,1H3.
What are the key properties of 1-butoxyperylene?
1-butoxyperylene has a molecular weight of 324.42 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyperylene is sourced from PubChem (CID 175026597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).