4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

C28H37NO4 — CID 54216975

IUPAC4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCN(C(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H37NO4/c1-8-9-16-29(21-13-11-20(12-14-21)26(32)33)24(30)15-10-19-17-22(27(2,3)4)25(31)23(18-19)28(5,6)7/h10-15,17-18,31H,8-9,16H2,1-7H3,(H,32,33)
InChIKeyPZWHWMKGAUEMKM-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.53
Rot. Bonds7

About 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 54216975) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID54216975
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCN(C(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H37NO4/c1-8-9-16-29(21-13-11-20(12-14-21)26(32)33)24(30)15-10-19-17-22(27(2,3)4)25(31)23(18-19)28(5,6)7/h10-15,17-18,31H,8-9,16H2,1-7H3,(H,32,33)
InChIKeyPZWHWMKGAUEMKM-UHFFFAOYSA-N
XLogP6.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 24834283
2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 18962917
(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 24843615
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
CID 54301895
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
4-[butyl-(4-methylbenzoyl)amino]benzoic acid
CID 20787968
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
(E)-N,N-dibutyl-3-(4-tert-butylphenyl)prop-2-enamide
CID 6163313
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
CID 9171719

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 54216975) is 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is CCCCN(C(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is PZWHWMKGAUEMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-8-9-16-29(21-13-11-20(12-14-21)26(32)33)24(30)15-10-19-17-22(27(2,3)4)25(31)23(18-19)28(5,6)7/h10-15,17-18,31H,8-9,16H2,1-7H3,(H,32,33).
What are the key properties of 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 451.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 54216975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).