1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole

C23H36N2O3 — CID 54324476

IUPAC1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole
SMILESCCCCCCCCOC(COCc1ccc(OC)cc1)C(C)n1ccnc1
InChIInChI=1S/C23H36N2O3/c1-4-5-6-7-8-9-16-28-23(20(2)25-15-14-24-19-25)18-27-17-21-10-12-22(26-3)13-11-21/h10-15,19-20,23H,4-9,16-18H2,1-3H3
InChIKeyIKWSDZXUHVRZEV-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.42
Rot. Bonds15

About 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole

1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole (PubChem CID 54324476) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole
PubChem CID54324476
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole
SMILESCCCCCCCCOC(COCc1ccc(OC)cc1)C(C)n1ccnc1
InChIInChI=1S/C23H36N2O3/c1-4-5-6-7-8-9-16-28-23(20(2)25-15-14-24-19-25)18-27-17-21-10-12-22(26-3)13-11-21/h10-15,19-20,23H,4-9,16-18H2,1-3H3
InChIKeyIKWSDZXUHVRZEV-UHFFFAOYSA-N
XLogP5.42
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-[3-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]benzene
CID 68663213
1-[1-[4-(butoxymethyl)phenyl]butyl]imidazole
CID 14514380
1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
CID 101441069
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]imidazole
CID 57402760
1-methoxy-4-tetradecoxybenzene
CID 91712423
(4-methoxyphenyl)methoxy-dimethyl-pentadecoxysilane
CID 91711163
6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
CID 175039326
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole (CID 54324476) is 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole is CCCCCCCCOC(COCc1ccc(OC)cc1)C(C)n1ccnc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole?
The InChIKey is IKWSDZXUHVRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-4-5-6-7-8-9-16-28-23(20(2)25-15-14-24-19-25)18-27-17-21-10-12-22(26-3)13-11-21/h10-15,19-20,23H,4-9,16-18H2,1-3H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole?
1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole has a molecular weight of 388.55 g/mol, XLogP of 5.42, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methoxy]-3-octoxybutan-2-yl]imidazole is sourced from PubChem (CID 54324476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).