CID 89164293

C28H28BNO6 — CID 89164293

IUPAC—
SMILES[B]c1ccc(Oc2cc(CC(=O)OCC)ccc2OC)c(CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1
InChIInChI=1S/C28H28BNO6/c1-4-34-26(31)15-19-10-12-24(33-3)25(14-19)35-23-13-11-22(29)16-21(23)17-30-18(2)27(36-28(30)32)20-8-6-5-7-9-20/h5-14,16,18,27H,4,15,17H2,1-3H3/t18-,27-/m0/s1
InChIKeyQFIFTYHOBUFXOF-MYUZEXMDSA-N
MW485.35 g/mol
LogP4.47
Rot. Bonds9

About CID 89164293

CID 89164293 (PubChem CID 89164293) has the molecular formula C28H28BNO6 and a molecular weight of 485.35 g/mol.

Molecular Properties

Compound NameCID 89164293
PubChem CID89164293
Molecular FormulaC28H28BNO6
Molecular Weight485.35 g/mol
Exact Mass485.20
IUPAC Name—
SMILES[B]c1ccc(Oc2cc(CC(=O)OCC)ccc2OC)c(CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1
InChIInChI=1S/C28H28BNO6/c1-4-34-26(31)15-19-10-12-24(33-3)25(14-19)35-23-13-11-22(29)16-21(23)17-30-18(2)27(36-28(30)32)20-8-6-5-7-9-20/h5-14,16,18,27H,4,15,17H2,1-3H3/t18-,27-/m0/s1
InChIKeyQFIFTYHOBUFXOF-MYUZEXMDSA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-hydroxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 67105870
ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66892229
methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate
CID 58237490
ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
CID 67105478
2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid
CID 67105404
2-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120055
benzyl 2-[3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-phenylmethoxyphenyl]acetate
CID 58120048
2-[3-[4-fluoro-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 66892251
cyclopropylmethyl 2-[4-(cyclopropylmethoxy)-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetate
CID 58120035
2-[4-(carboxymethoxy)-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120058
ethyl 2-[4-methoxy-3-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-[(2-phenylacetyl)amino]phenoxy]phenyl]acetate
CID 58237430
2-[2,4-dimethoxy-5-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 143857672

Frequently Asked Questions

What is the IUPAC name of CID 89164293?
The IUPAC name of CID 89164293 (CID 89164293) is not available.
What is the SMILES notation for CID 89164293?
The canonical SMILES for CID 89164293 is [B]c1ccc(Oc2cc(CC(=O)OCC)ccc2OC)c(CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1.
What is the InChIKey of CID 89164293?
The InChIKey is QFIFTYHOBUFXOF-MYUZEXMDSA-N. The full InChI is InChI=1S/C28H28BNO6/c1-4-34-26(31)15-19-10-12-24(33-3)25(14-19)35-23-13-11-22(29)16-21(23)17-30-18(2)27(36-28(30)32)20-8-6-5-7-9-20/h5-14,16,18,27H,4,15,17H2,1-3H3/t18-,27-/m0/s1.
What are the key properties of CID 89164293?
CID 89164293 has a molecular weight of 485.35 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164293 is sourced from PubChem (CID 89164293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).