N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide

C31H39NO4Si — CID 23929808

IUPACN-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(N(C=O)c4ccccc4)c3)O[C@@H]2CCO)cc1
InChIInChI=1S/C31H39NO4Si/c1-23-29(18-13-24-9-8-12-26(21-24)32(22-34)25-10-6-5-7-11-25)36-30(19-20-33)31(23)37(3,4)28-16-14-27(35-2)15-17-28/h5-12,14-17,21-23,29-31,33H,13,18-20H2,1-4H3/t23-,29+,30-,31+/m1/s1
InChIKeyTZHIKCMQYOKLHZ-XEYRIRSISA-N
MW517.74 g/mol
LogP5.69
Rot. Bonds11

About N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide

N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide (PubChem CID 23929808) has the molecular formula C31H39NO4Si and a molecular weight of 517.74 g/mol. Its IUPAC name is N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide.

Molecular Properties

Compound NameN-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide
PubChem CID23929808
Molecular FormulaC31H39NO4Si
Molecular Weight517.74 g/mol
Exact Mass517.26
IUPAC NameN-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(N(C=O)c4ccccc4)c3)O[C@@H]2CCO)cc1
InChIInChI=1S/C31H39NO4Si/c1-23-29(18-13-24-9-8-12-26(21-24)32(22-34)25-10-6-5-7-11-25)36-30(19-20-33)31(23)37(3,4)28-16-14-27(35-2)15-17-28/h5-12,14-17,21-23,29-31,33H,13,18-20H2,1-4H3/t23-,29+,30-,31+/m1/s1
InChIKeyTZHIKCMQYOKLHZ-XEYRIRSISA-N
XLogP5.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide?
The IUPAC name of N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide (CID 23929808) is N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide.
What is the SMILES notation for N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide?
The canonical SMILES for N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(N(C=O)c4ccccc4)c3)O[C@@H]2CCO)cc1.
What is the InChIKey of N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide?
The InChIKey is TZHIKCMQYOKLHZ-XEYRIRSISA-N. The full InChI is InChI=1S/C31H39NO4Si/c1-23-29(18-13-24-9-8-12-26(21-24)32(22-34)25-10-6-5-7-11-25)36-30(19-20-33)31(23)37(3,4)28-16-14-27(35-2)15-17-28/h5-12,14-17,21-23,29-31,33H,13,18-20H2,1-4H3/t23-,29+,30-,31+/m1/s1.
What are the key properties of N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide?
N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide has a molecular weight of 517.74 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide is sourced from PubChem (CID 23929808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).