2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate

C27H41NO4 — CID 143450497

IUPAC2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate
SMILESCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CNc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C17H28O.C10H13NO3/c1-8-9-12-10-13(16(2,3)4)15(18)14(11-12)17(5,6)7;1-11-8-3-5-9(6-4-8)14-7-10(12)13-2/h10-11,18H,8-9H2,1-7H3;3-6,11H,7H2,1-2H3
InChIKeyCKBRRDWJFWXNEB-UHFFFAOYSA-N
MW443.63 g/mol
LogP6.22
Rot. Bonds6

About 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate

2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate (PubChem CID 143450497) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate
PubChem CID143450497
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate
SMILESCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CNc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C17H28O.C10H13NO3/c1-8-9-12-10-13(16(2,3)4)15(18)14(11-12)17(5,6)7;1-11-8-3-5-9(6-4-8)14-7-10(12)13-2/h10-11,18H,8-9H2,1-7H3;3-6,11H,7H2,1-2H3
InChIKeyCKBRRDWJFWXNEB-UHFFFAOYSA-N
XLogP6.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-propylphenoxy)acetate
CID 19911850
ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate
CID 91543623
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
disodium;2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(2-oxopropoxy)phenyl]propanamide);2,2-diethylbutyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate;2,2,3,3,4,4-hexakis(hydroxymethyl)pentane-1,5-diol;[5-hydroxy-2,2,3,3,4,4-hexakis(hydroxymethyl)pentyl] 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate;bis(methyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate);diacetate
CID 159707464
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(2-hydroxypropoxy)phenyl]propanamide
CID 143450502
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 18186032
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-[4-[2-(tert-butylamino)ethylamino]phenoxy]acetate
CID 107444896
methyl 2-[4-(propylsulfonylamino)phenoxy]acetate
CID 61062745
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate?
The IUPAC name of 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate (CID 143450497) is 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate.
What is the SMILES notation for 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate?
The canonical SMILES for 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate is CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CNc1ccc(OCC(=O)OC)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate?
The InChIKey is CKBRRDWJFWXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.C10H13NO3/c1-8-9-12-10-13(16(2,3)4)15(18)14(11-12)17(5,6)7;1-11-8-3-5-9(6-4-8)14-7-10(12)13-2/h10-11,18H,8-9H2,1-7H3;3-6,11H,7H2,1-2H3.
What are the key properties of 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate?
2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate has a molecular weight of 443.63 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate is sourced from PubChem (CID 143450497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).