N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C22H31NO7 — CID 3521180

IUPACN-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIInChI=1S/C22H31NO7/c1-6-7-12-25-14-10-8-13(9-11-14)23-19(24)17-15-16(28-21(2,3)27-15)18-20(26-17)30-22(4,5)29-18/h8-11,15-18,20H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyBCTINLARZZWKRE-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.20
Rot. Bonds6

About N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 3521180) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID3521180
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC NameN-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIInChI=1S/C22H31NO7/c1-6-7-12-25-14-10-8-13(9-11-14)23-19(24)17-15-16(28-21(2,3)27-15)18-20(26-17)30-22(4,5)29-18/h8-11,15-18,20H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyBCTINLARZZWKRE-UHFFFAOYSA-N
XLogP3.20
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 3521180) is N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is BCTINLARZZWKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO7/c1-6-7-12-25-14-10-8-13(9-11-14)23-19(24)17-15-16(28-21(2,3)27-15)18-20(26-17)30-22(4,5)29-18/h8-11,15-18,20H,6-7,12H2,1-5H3,(H,23,24).
What are the key properties of N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 3521180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).