CID 170645547

C22H37BO6 — CID 170645547

IUPAC—
SMILES[B]c1c(OC)cc(COCCOC(C)(C)CCOC(C)(C)CCOC)cc1OC
InChIInChI=1S/C22H37BO6/c1-21(2,8-10-24-5)28-11-9-22(3,4)29-13-12-27-16-17-14-18(25-6)20(23)19(15-17)26-7/h14-15H,8-13,16H2,1-7H3
InChIKeyRUZVEGNPQROALB-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.03
Rot. Bonds15

About CID 170645547

CID 170645547 (PubChem CID 170645547) has the molecular formula C22H37BO6 and a molecular weight of 408.34 g/mol.

Molecular Properties

Compound NameCID 170645547
PubChem CID170645547
Molecular FormulaC22H37BO6
Molecular Weight408.34 g/mol
Exact Mass408.27
IUPAC Name—
SMILES[B]c1c(OC)cc(COCCOC(C)(C)CCOC(C)(C)CCOC)cc1OC
InChIInChI=1S/C22H37BO6/c1-21(2,8-10-24-5)28-11-9-22(3,4)29-13-12-27-16-17-14-18(25-6)20(23)19(15-17)26-7/h14-15H,8-13,16H2,1-7H3
InChIKeyRUZVEGNPQROALB-UHFFFAOYSA-N
XLogP3.03
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene
CID 123414097
1-(bromomethyl)-3-methoxy-5-(2-methoxyethoxymethyl)benzene
CID 58005605
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-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl]oxyethoxy-diphenylmethyl]benzene
CID 143148556
1-(2-methoxyethoxymethyl)-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene
CID 21060139
2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]benzoic acid
CID 106794153
3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropan-1-amine
CID 88578913
3-methoxy-5-[2-(2-methoxyethoxy)ethoxymethyl]aniline
CID 104560296
2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetaldehyde
CID 166753432
1,3-bis(2-methoxyethoxymethyl)benzene
CID 14086847
2,6-dichloro-4-(2-methoxyethoxymethyl)pyridine
CID 119088450
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252

Frequently Asked Questions

What is the IUPAC name of CID 170645547?
The IUPAC name of CID 170645547 (CID 170645547) is not available.
What is the SMILES notation for CID 170645547?
The canonical SMILES for CID 170645547 is [B]c1c(OC)cc(COCCOC(C)(C)CCOC(C)(C)CCOC)cc1OC.
What is the InChIKey of CID 170645547?
The InChIKey is RUZVEGNPQROALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BO6/c1-21(2,8-10-24-5)28-11-9-22(3,4)29-13-12-27-16-17-14-18(25-6)20(23)19(15-17)26-7/h14-15H,8-13,16H2,1-7H3.
What are the key properties of CID 170645547?
CID 170645547 has a molecular weight of 408.34 g/mol, XLogP of 3.03, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170645547 is sourced from PubChem (CID 170645547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).