CID 158770723

C34H35BN2O9U — CID 158770723

IUPAC—
SMILESC1CCOC1.CCOC(=O)c1ncoc1-c1ccccc1.O=C(OC(=O)c1ccccc1)c1ccccc1.[2H][B].[C-]#[N+]C(=O)OCC.[U]
InChIInChI=1S/C14H10O3.C12H11NO3.C4H5NO2.C4H8O.BH.U/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-2-15-12(14)10-11(16-8-13-10)9-6-4-3-5-7-9;1-3-7-4(6)5-2;1-2-4-5-3-1;;/h1-10H;3-8H,2H2,1H3;3H2,1H3;1-4H2;1H;/i;;;;1D;
InChIKeyRZLWHBZXJFVKGV-YGJXFZMTSA-N
MW865.51 g/mol
LogP6.41
Rot. Bonds6

About CID 158770723

CID 158770723 (PubChem CID 158770723) has the molecular formula C34H35BN2O9U and a molecular weight of 865.51 g/mol.

Molecular Properties

Compound NameCID 158770723
PubChem CID158770723
Molecular FormulaC34H35BN2O9U
Molecular Weight865.51 g/mol
Exact Mass865.30
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)c1ncoc1-c1ccccc1.O=C(OC(=O)c1ccccc1)c1ccccc1.[2H][B].[C-]#[N+]C(=O)OCC.[U]
InChIInChI=1S/C14H10O3.C12H11NO3.C4H5NO2.C4H8O.BH.U/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-2-15-12(14)10-11(16-8-13-10)9-6-4-3-5-7-9;1-3-7-4(6)5-2;1-2-4-5-3-1;;/h1-10H;3-8H,2H2,1H3;3H2,1H3;1-4H2;1H;/i;;;;1D;
InChIKeyRZLWHBZXJFVKGV-YGJXFZMTSA-N
XLogP6.41
TPSA135.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
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ethyl 5-pyrimidin-2-yl-1,3-oxazole-4-carboxylate
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ethyl 5-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46942091
ethyl 5-[4-(2-hydroxyethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 170887366
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 5-[2-(4-methylsulfanylphenyl)phenyl]-1,3-oxazole-4-carboxylate
CID 175523587
ethyl 5-(5-iodothiophen-3-yl)-1,3-oxazole-4-carboxylate
CID 79690999
N,N-diethyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689253
ethyl 5-[2-(cyclohexylcarbamoyl)phenyl]-1,3-oxazole-4-carboxylate
CID 20973922
ethyl 5-[2-(cycloheptylcarbamoyl)phenyl]-1,3-oxazole-4-carboxylate
CID 20973901
ethyl 5-[methoxy(phenyl)methyl]-1,3-oxazole-4-carboxylate
CID 55037618
ethyl 5-(3-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 107099722

Frequently Asked Questions

What is the IUPAC name of CID 158770723?
The IUPAC name of CID 158770723 (CID 158770723) is not available.
What is the SMILES notation for CID 158770723?
The canonical SMILES for CID 158770723 is C1CCOC1.CCOC(=O)c1ncoc1-c1ccccc1.O=C(OC(=O)c1ccccc1)c1ccccc1.[2H][B].[C-]#[N+]C(=O)OCC.[U].
What is the InChIKey of CID 158770723?
The InChIKey is RZLWHBZXJFVKGV-YGJXFZMTSA-N. The full InChI is InChI=1S/C14H10O3.C12H11NO3.C4H5NO2.C4H8O.BH.U/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-2-15-12(14)10-11(16-8-13-10)9-6-4-3-5-7-9;1-3-7-4(6)5-2;1-2-4-5-3-1;;/h1-10H;3-8H,2H2,1H3;3H2,1H3;1-4H2;1H;/i;;;;1D;.
What are the key properties of CID 158770723?
CID 158770723 has a molecular weight of 865.51 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158770723 is sourced from PubChem (CID 158770723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).