2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C27H37NO5 — CID 21320392

IUPAC2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C27H37NO5/c1-25(2,3)20-15-18(16-21(22(20)29)26(4,5)6)23(30)28-14-13-17-9-11-19(12-10-17)33-27(7,8)24(31)32/h9-12,15-16,29H,13-14H2,1-8H3,(H,28,30)(H,31,32)
InChIKeyZXSRXNMGZCDGAK-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.20
Rot. Bonds7

About 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 21320392) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID21320392
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C27H37NO5/c1-25(2,3)20-15-18(16-21(22(20)29)26(4,5)6)23(30)28-14-13-17-9-11-19(12-10-17)33-27(7,8)24(31)32/h9-12,15-16,29H,13-14H2,1-8H3,(H,28,30)(H,31,32)
InChIKeyZXSRXNMGZCDGAK-UHFFFAOYSA-N
XLogP5.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[2-[(3-methoxynaphthalene-2-carbonyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 24752174
2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
CID 67811284
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
CID 19956264
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
2-[4-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10619640
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924113
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 21322660
2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 54142640
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
S-[2-(4-hydroxyphenyl)-2-oxoethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanethioate
CID 72550649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 21320392) is 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZXSRXNMGZCDGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-25(2,3)20-15-18(16-21(22(20)29)26(4,5)6)23(30)28-14-13-17-9-11-19(12-10-17)33-27(7,8)24(31)32/h9-12,15-16,29H,13-14H2,1-8H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 455.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 21320392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).