2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole

C30H49NO3 — CID 59287929

IUPAC2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole
SMILESCCCCCCOc1cc(-c2ccc(C)n2OCCCCCC)c(OCCCCCC)cc1C
InChIInChI=1S/C30H49NO3/c1-6-9-12-15-20-32-29-24-27(30(23-25(29)4)33-21-16-13-10-7-2)28-19-18-26(5)31(28)34-22-17-14-11-8-3/h18-19,23-24H,6-17,20-22H2,1-5H3
InChIKeyZPBZNJTYBLAJIF-UHFFFAOYSA-N
MW471.73 g/mol
LogP8.70
Rot. Bonds19

About 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole

2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole (PubChem CID 59287929) has the molecular formula C30H49NO3 and a molecular weight of 471.73 g/mol. Its IUPAC name is 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole.

Molecular Properties

Compound Name2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole
PubChem CID59287929
Molecular FormulaC30H49NO3
Molecular Weight471.73 g/mol
Exact Mass471.37
IUPAC Name2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole
SMILESCCCCCCOc1cc(-c2ccc(C)n2OCCCCCC)c(OCCCCCC)cc1C
InChIInChI=1S/C30H49NO3/c1-6-9-12-15-20-32-29-24-27(30(23-25(29)4)33-21-16-13-10-7-2)28-19-18-26(5)31(28)34-22-17-14-11-8-3/h18-19,23-24H,6-17,20-22H2,1-5H3
InChIKeyZPBZNJTYBLAJIF-UHFFFAOYSA-N
XLogP8.70
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472
1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
CID 90999937
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
3-hexadecoxy-4-methylaniline
CID 57081496
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole
CID 58273961
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole?
The IUPAC name of 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole (CID 59287929) is 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole.
What is the SMILES notation for 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole?
The canonical SMILES for 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole is CCCCCCOc1cc(-c2ccc(C)n2OCCCCCC)c(OCCCCCC)cc1C.
What is the InChIKey of 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole?
The InChIKey is ZPBZNJTYBLAJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO3/c1-6-9-12-15-20-32-29-24-27(30(23-25(29)4)33-21-16-13-10-7-2)28-19-18-26(5)31(28)34-22-17-14-11-8-3/h18-19,23-24H,6-17,20-22H2,1-5H3.
What are the key properties of 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole?
2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole has a molecular weight of 471.73 g/mol, XLogP of 8.70, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole is sourced from PubChem (CID 59287929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).