tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C37H55NO5 — CID 66726408

IUPACtert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCCCCCCCCOc1ccc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H55NO5/c1-7-8-9-10-11-12-17-40-32-14-13-27(21-31(32)36-22-28-18-29(23-36)20-30(19-28)24-36)15-16-37(25-41-35(5,6)42-26-37)38-33(39)43-34(2,3)4/h13-14,21,28-30H,7-12,17-20,22-26H2,1-6H3,(H,38,39)
InChIKeyQRHLLEFSSPVHOZ-UHFFFAOYSA-N
MW593.85 g/mol
LogP8.29
Rot. Bonds10

About tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 66726408) has the molecular formula C37H55NO5 and a molecular weight of 593.85 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID66726408
Molecular FormulaC37H55NO5
Molecular Weight593.85 g/mol
Exact Mass593.41
IUPAC Nametert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCCCCCCCCOc1ccc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H55NO5/c1-7-8-9-10-11-12-17-40-32-14-13-27(21-31(32)36-22-28-18-29(23-36)20-30(19-28)24-36)15-16-37(25-41-35(5,6)42-26-37)38-33(39)43-34(2,3)4/h13-14,21,28-30H,7-12,17-20,22-26H2,1-6H3,(H,38,39)
InChIKeyQRHLLEFSSPVHOZ-UHFFFAOYSA-N
XLogP8.29
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559
tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 66726604
4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
CID 67584296
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
CID 22000295
tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 142738234
CID 88937585
CID 88937585
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
CID 86661768
4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 25053551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 66726408) is tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CCCCCCCCOc1ccc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is QRHLLEFSSPVHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO5/c1-7-8-9-10-11-12-17-40-32-14-13-27(21-31(32)36-22-28-18-29(23-36)20-30(19-28)24-36)15-16-37(25-41-35(5,6)42-26-37)38-33(39)43-34(2,3)4/h13-14,21,28-30H,7-12,17-20,22-26H2,1-6H3,(H,38,39).
What are the key properties of tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 593.85 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 66726408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).