2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide

C42H55NO5 — CID 158098131

IUPAC2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide
SMILESCc1ccc(C)c(OCCOc2cc(C(C)(C)C)ccc2C)c1.Cc1ccccc1OCCOc1cc(NC(=O)C(C)(C)C)ccc1C
InChIInChI=1S/C21H27NO3.C21H28O2/c1-15-8-6-7-9-18(15)24-12-13-25-19-14-17(11-10-16(19)2)22-20(23)21(3,4)5;1-15-7-8-16(2)19(13-15)22-11-12-23-20-14-18(21(4,5)6)10-9-17(20)3/h6-11,14H,12-13H2,1-5H3,(H,22,23);7-10,13-14H,11-12H2,1-6H3
InChIKeyFOXLYNIFEPLZPU-UHFFFAOYSA-N
MW653.90 g/mol
LogP10.11
Rot. Bonds11

About 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide

2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide (PubChem CID 158098131) has the molecular formula C42H55NO5 and a molecular weight of 653.90 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide
PubChem CID158098131
Molecular FormulaC42H55NO5
Molecular Weight653.90 g/mol
Exact Mass653.41
IUPAC Name2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide
SMILESCc1ccc(C)c(OCCOc2cc(C(C)(C)C)ccc2C)c1.Cc1ccccc1OCCOc1cc(NC(=O)C(C)(C)C)ccc1C
InChIInChI=1S/C21H27NO3.C21H28O2/c1-15-8-6-7-9-18(15)24-12-13-25-19-14-17(11-10-16(19)2)22-20(23)21(3,4)5;1-15-7-8-16(2)19(13-15)22-11-12-23-20-14-18(21(4,5)6)10-9-17(20)3/h6-11,14H,12-13H2,1-5H3,(H,22,23);7-10,13-14H,11-12H2,1-6H3
InChIKeyFOXLYNIFEPLZPU-UHFFFAOYSA-N
XLogP10.11
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide?
The IUPAC name of 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide (CID 158098131) is 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide.
What is the SMILES notation for 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide?
The canonical SMILES for 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide is Cc1ccc(C)c(OCCOc2cc(C(C)(C)C)ccc2C)c1.Cc1ccccc1OCCOc1cc(NC(=O)C(C)(C)C)ccc1C.
What is the InChIKey of 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide?
The InChIKey is FOXLYNIFEPLZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.C21H28O2/c1-15-8-6-7-9-18(15)24-12-13-25-19-14-17(11-10-16(19)2)22-20(23)21(3,4)5;1-15-7-8-16(2)19(13-15)22-11-12-23-20-14-18(21(4,5)6)10-9-17(20)3/h6-11,14H,12-13H2,1-5H3,(H,22,23);7-10,13-14H,11-12H2,1-6H3.
What are the key properties of 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide?
2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide has a molecular weight of 653.90 g/mol, XLogP of 10.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2-methylphenoxy)ethoxy]-1,4-dimethylbenzene;2,2-dimethyl-N-[4-methyl-3-[2-(2-methylphenoxy)ethoxy]phenyl]propanamide is sourced from PubChem (CID 158098131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).