4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid

C28H38N2O4 — CID 13135962

IUPAC4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(CCC(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O4/c1-27(2,3)22-17-19(18-23(25(22)32)28(4,5)6)7-12-24(31)30-15-13-29(14-16-30)21-10-8-20(9-11-21)26(33)34/h8-11,17-18,32H,7,12-16H2,1-6H3,(H,33,34)
InChIKeyLNQKBEHPEOBYMK-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.97
Rot. Bonds5

About 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid

4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid (PubChem CID 13135962) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
PubChem CID13135962
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(CCC(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O4/c1-27(2,3)22-17-19(18-23(25(22)32)28(4,5)6)7-12-24(31)30-15-13-29(14-16-30)21-10-8-20(9-11-21)26(33)34/h8-11,17-18,32H,7,12-16H2,1-6H3,(H,33,34)
InChIKeyLNQKBEHPEOBYMK-UHFFFAOYSA-N
XLogP4.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 24537911
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 2620881
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
CID 41247508
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 46656024
(2-morpholin-4-yl-2-oxoethyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 7690254
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399088
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid (CID 13135962) is 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid is CC(C)(C)c1cc(CCC(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid?
The InChIKey is LNQKBEHPEOBYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-27(2,3)22-17-19(18-23(25(22)32)28(4,5)6)7-12-24(31)30-15-13-29(14-16-30)21-10-8-20(9-11-21)26(33)34/h8-11,17-18,32H,7,12-16H2,1-6H3,(H,33,34).
What are the key properties of 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid?
4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid has a molecular weight of 466.62 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 13135962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).