4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine

C40H58N2O4 — CID 70439406

IUPAC4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine
SMILESCC(C)(C)c1ccc(O)cc1.CC1CN(CCCc2ccccc2Oc2ccccc2CCCN2CC(C)OC(C)C2)CC(C)O1
InChIInChI=1S/C30H44N2O3.C10H14O/c1-23-19-31(20-24(2)33-23)17-9-13-27-11-5-7-15-29(27)35-30-16-8-6-12-28(30)14-10-18-32-21-25(3)34-26(4)22-32;1-10(2,3)8-4-6-9(11)7-5-8/h5-8,11-12,15-16,23-26H,9-10,13-14,17-22H2,1-4H3;4-7,11H,1-3H3
InChIKeyCYWCUNYGVOFQNQ-UHFFFAOYSA-N
MW630.91 g/mol
LogP8.25
Rot. Bonds10

About 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine

4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine (PubChem CID 70439406) has the molecular formula C40H58N2O4 and a molecular weight of 630.91 g/mol. Its IUPAC name is 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine
PubChem CID70439406
Molecular FormulaC40H58N2O4
Molecular Weight630.91 g/mol
Exact Mass630.44
IUPAC Name4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine
SMILESCC(C)(C)c1ccc(O)cc1.CC1CN(CCCc2ccccc2Oc2ccccc2CCCN2CC(C)OC(C)C2)CC(C)O1
InChIInChI=1S/C30H44N2O3.C10H14O/c1-23-19-31(20-24(2)33-23)17-9-13-27-11-5-7-15-29(27)35-30-16-8-6-12-28(30)14-10-18-32-21-25(3)34-26(4)22-32;1-10(2,3)8-4-6-9(11)7-5-8/h5-8,11-12,15-16,23-26H,9-10,13-14,17-22H2,1-4H3;4-7,11H,1-3H3
InChIKeyCYWCUNYGVOFQNQ-UHFFFAOYSA-N
XLogP8.25
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine (CID 70439406) is 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine is CC(C)(C)c1ccc(O)cc1.CC1CN(CCCc2ccccc2Oc2ccccc2CCCN2CC(C)OC(C)C2)CC(C)O1.
What is the InChIKey of 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine?
The InChIKey is CYWCUNYGVOFQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3.C10H14O/c1-23-19-31(20-24(2)33-23)17-9-13-27-11-5-7-15-29(27)35-30-16-8-6-12-28(30)14-10-18-32-21-25(3)34-26(4)22-32;1-10(2,3)8-4-6-9(11)7-5-8/h5-8,11-12,15-16,23-26H,9-10,13-14,17-22H2,1-4H3;4-7,11H,1-3H3.
What are the key properties of 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine?
4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine has a molecular weight of 630.91 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylphenol;4-[3-[2-[2-[3-(2,6-dimethylmorpholin-4-yl)propyl]phenoxy]phenyl]propyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 70439406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).