[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol

C40H72O8 — CID 170645566

IUPAC[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol
SMILESCC.CC.CC(C)CCOC(C)COCCOCCOC(C)(C)CCO.COc1cc(CO)cc(OC)c1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C19H24O3.C17H36O5.2C2H6/c1-13(2)9-14-5-7-16(8-6-14)19-17(21-3)10-15(12-20)11-18(19)22-4;1-15(2)6-9-21-16(3)14-20-11-10-19-12-13-22-17(4,5)7-8-18;2*1-2/h5-8,10-11,13,20H,9,12H2,1-4H3;15-16,18H,6-14H2,1-5H3;2*1-2H3
InChIKeyYQZVBEAXGKCCRH-UHFFFAOYSA-N
MW681.01 g/mol
LogP8.76
Rot. Bonds21

About [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol

[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol (PubChem CID 170645566) has the molecular formula C40H72O8 and a molecular weight of 681.01 g/mol. Its IUPAC name is [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol.

Molecular Properties

Compound Name[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol
PubChem CID170645566
Molecular FormulaC40H72O8
Molecular Weight681.01 g/mol
Exact Mass680.52
IUPAC Name[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol
SMILESCC.CC.CC(C)CCOC(C)COCCOCCOC(C)(C)CCO.COc1cc(CO)cc(OC)c1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C19H24O3.C17H36O5.2C2H6/c1-13(2)9-14-5-7-16(8-6-14)19-17(21-3)10-15(12-20)11-18(19)22-4;1-15(2)6-9-21-16(3)14-20-11-10-19-12-13-22-17(4,5)7-8-18;2*1-2/h5-8,10-11,13,20H,9,12H2,1-4H3;15-16,18H,6-14H2,1-5H3;2*1-2H3
InChIKeyYQZVBEAXGKCCRH-UHFFFAOYSA-N
XLogP8.76
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol 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

methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
CID 170645609
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
4-(hydroxymethyl)-2-methoxyphenol;3-methyl-1-(3-methylbutoxy)butane
CID 66731296
4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenol
CID 22669970
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
CID 21024464
1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane
CID 170645536
[2-methoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652316
1-methoxy-4-[2-(3-methylbutoxy)propyl]benzene
CID 86103111
N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61484060
2-[2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethoxy]ethanol
CID 61071627
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol?
The IUPAC name of [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol (CID 170645566) is [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol.
What is the SMILES notation for [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol?
The canonical SMILES for [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol is CC.CC.CC(C)CCOC(C)COCCOCCOC(C)(C)CCO.COc1cc(CO)cc(OC)c1-c1ccc(CC(C)C)cc1.
What is the InChIKey of [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol?
The InChIKey is YQZVBEAXGKCCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3.C17H36O5.2C2H6/c1-13(2)9-14-5-7-16(8-6-14)19-17(21-3)10-15(12-20)11-18(19)22-4;1-15(2)6-9-21-16(3)14-20-11-10-19-12-13-22-17(4,5)7-8-18;2*1-2/h5-8,10-11,13,20H,9,12H2,1-4H3;15-16,18H,6-14H2,1-5H3;2*1-2H3.
What are the key properties of [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol?
[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol has a molecular weight of 681.01 g/mol, XLogP of 8.76, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol is sourced from PubChem (CID 170645566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).