CID 174024033

C28H36BN2O10 — CID 174024033

IUPAC—
SMILESCCOc1ccccc1OCC1CN(C(=O)O[B]OC(=O)N2CCOC(COc3ccccc3OCC)C2)CCO1
InChIInChI=1S/C28H36BN2O10/c1-3-34-23-9-5-7-11-25(23)38-19-21-17-30(13-15-36-21)27(32)40-29-41-28(33)31-14-16-37-22(18-31)20-39-26-12-8-6-10-24(26)35-4-2/h5-12,21-22H,3-4,13-20H2,1-2H3
InChIKeyJXYZBZCFGDKHBG-UHFFFAOYSA-N
MW571.41 g/mol
LogP3.15
Rot. Bonds12

About CID 174024033

CID 174024033 (PubChem CID 174024033) has the molecular formula C28H36BN2O10 and a molecular weight of 571.41 g/mol.

Molecular Properties

Compound NameCID 174024033
PubChem CID174024033
Molecular FormulaC28H36BN2O10
Molecular Weight571.41 g/mol
Exact Mass571.25
IUPAC Name—
SMILESCCOc1ccccc1OCC1CN(C(=O)O[B]OC(=O)N2CCOC(COc3ccccc3OCC)C2)CCO1
InChIInChI=1S/C28H36BN2O10/c1-3-34-23-9-5-7-11-25(23)38-19-21-17-30(13-15-36-21)27(32)40-29-41-28(33)31-14-16-37-22(18-31)20-39-26-12-8-6-10-24(26)35-4-2/h5-12,21-22H,3-4,13-20H2,1-2H3
InChIKeyJXYZBZCFGDKHBG-UHFFFAOYSA-N
XLogP3.15
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 165162660
[1-(2-aminoacetyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate;propane
CID 169189237
1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 170209359
2-[(2R)-2-acetamido-3-methylbutanoyl]oxyethyl 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 174172827
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
[2-[[2-[[2-[(2-ethoxyphenoxy)methyl]oxane-4-carbonyl]oxymethoxy]-2-oxoethyl]-methylamino]acetyl]oxymethyl 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 165136136
(6-bromo-2-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92759778
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81197579
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
(1R)-1-[2-[(4-ethylmorpholin-2-yl)methoxy]phenyl]ethanol
CID 79171283
(2-chloro-3-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92758229

Frequently Asked Questions

What is the IUPAC name of CID 174024033?
The IUPAC name of CID 174024033 (CID 174024033) is not available.
What is the SMILES notation for CID 174024033?
The canonical SMILES for CID 174024033 is CCOc1ccccc1OCC1CN(C(=O)O[B]OC(=O)N2CCOC(COc3ccccc3OCC)C2)CCO1.
What is the InChIKey of CID 174024033?
The InChIKey is JXYZBZCFGDKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BN2O10/c1-3-34-23-9-5-7-11-25(23)38-19-21-17-30(13-15-36-21)27(32)40-29-41-28(33)31-14-16-37-22(18-31)20-39-26-12-8-6-10-24(26)35-4-2/h5-12,21-22H,3-4,13-20H2,1-2H3.
What are the key properties of CID 174024033?
CID 174024033 has a molecular weight of 571.41 g/mol, XLogP of 3.15, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174024033 is sourced from PubChem (CID 174024033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).