2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid

C61H96N2O7 — CID 101242341

IUPAC2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid
SMILESCCCCCCCCCCCCOc1c(C(=O)O)c(OCCCCCCCCCCCC)c(C(=O)NCCc2ccccc2)c(OCCCCCCCCCCCC)c1C(=O)NCCc1ccccc1
InChIInChI=1S/C61H96N2O7/c1-4-7-10-13-16-19-22-25-28-37-48-68-56-53(59(64)62-46-44-51-40-33-31-34-41-51)57(69-49-38-29-26-23-20-17-14-11-8-5-2)55(61(66)67)58(70-50-39-30-27-24-21-18-15-12-9-6-3)54(56)60(65)63-47-45-52-42-35-32-36-43-52/h31-36,40-43H,4-30,37-39,44-50H2,1-3H3,(H,62,64)(H,63,65)(H,66,67)
InChIKeyQTVBQOJEDKTART-UHFFFAOYSA-N
MW969.45 g/mol
LogP16.23
Rot. Bonds45

About 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid

2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid (PubChem CID 101242341) has the molecular formula C61H96N2O7 and a molecular weight of 969.45 g/mol. Its IUPAC name is 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid
PubChem CID101242341
Molecular FormulaC61H96N2O7
Molecular Weight969.45 g/mol
Exact Mass968.72
IUPAC Name2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid
SMILESCCCCCCCCCCCCOc1c(C(=O)O)c(OCCCCCCCCCCCC)c(C(=O)NCCc2ccccc2)c(OCCCCCCCCCCCC)c1C(=O)NCCc1ccccc1
InChIInChI=1S/C61H96N2O7/c1-4-7-10-13-16-19-22-25-28-37-48-68-56-53(59(64)62-46-44-51-40-33-31-34-41-51)57(69-49-38-29-26-23-20-17-14-11-8-5-2)55(61(66)67)58(70-50-39-30-27-24-21-18-15-12-9-6-3)54(56)60(65)63-47-45-52-42-35-32-36-43-52/h31-36,40-43H,4-30,37-39,44-50H2,1-3H3,(H,62,64)(H,63,65)(H,66,67)
InChIKeyQTVBQOJEDKTART-UHFFFAOYSA-N
XLogP16.23
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.45
LogP ≤ 516.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibutoxy-N-(2-phenylethyl)benzamide
CID 3790486
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
N-pentoxy-2-phenylethanamine
CID 57075178
decyl N-(4-phenylbutyl)carbamate
CID 101211373
N-(2-phenylethyl)-2-propoxydecanamide
CID 54427884
pentyl 2-(2-phenylethylcarbamothioylamino)acetate
CID 3847977
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
4-butoxy-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 29263738
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid?
The IUPAC name of 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid (CID 101242341) is 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid?
The canonical SMILES for 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid is CCCCCCCCCCCCOc1c(C(=O)O)c(OCCCCCCCCCCCC)c(C(=O)NCCc2ccccc2)c(OCCCCCCCCCCCC)c1C(=O)NCCc1ccccc1.
What is the InChIKey of 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid?
The InChIKey is QTVBQOJEDKTART-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H96N2O7/c1-4-7-10-13-16-19-22-25-28-37-48-68-56-53(59(64)62-46-44-51-40-33-31-34-41-51)57(69-49-38-29-26-23-20-17-14-11-8-5-2)55(61(66)67)58(70-50-39-30-27-24-21-18-15-12-9-6-3)54(56)60(65)63-47-45-52-42-35-32-36-43-52/h31-36,40-43H,4-30,37-39,44-50H2,1-3H3,(H,62,64)(H,63,65)(H,66,67).
What are the key properties of 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid?
2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid has a molecular weight of 969.45 g/mol, XLogP of 16.23, 45 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tridodecoxy-3,5-bis(2-phenylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 101242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).