phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate

C22H25NO3 — CID 54705017

IUPACphenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate
SMILESCC(/C(O)=C/C(=O)Oc1ccccc1)=C(/NC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16(19(24)15-20(25)26-18-13-9-6-10-14-18)21(23-22(2,3)4)17-11-7-5-8-12-17/h5-15,23-24H,1-4H3/b19-15-,21-16-
InChIKeyJZFYHDBQPKDMHD-FZBYNPQBSA-N
MW351.45 g/mol
LogP4.85
Rot. Bonds5

About phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate

phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate (PubChem CID 54705017) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namephenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate
PubChem CID54705017
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namephenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate
SMILESCC(/C(O)=C/C(=O)Oc1ccccc1)=C(/NC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16(19(24)15-20(25)26-18-13-9-6-10-14-18)21(23-22(2,3)4)17-11-7-5-8-12-17/h5-15,23-24H,1-4H3/b19-15-,21-16-
InChIKeyJZFYHDBQPKDMHD-FZBYNPQBSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-2,4-dimethyl-5-phenylpenta-2,4-dienoate
CID 54707119
phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate
CID 54686706
λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
phenyl (NZ)-N-(1-aminoethylidene)carbamate
CID 20754860
phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate
CID 54699120
phenyl 2-amino-2-methylpropanoate
CID 22002021
N-tert-butyl-2-oxo-2-phenylacetamide
CID 10965642
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
CID 91296583
CID 91296583
phenyl carbamate;prop-1-ene
CID 158313196
methyl (E)-3-phenylbut-2-enoate
CID 5354835
phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026

Frequently Asked Questions

What is the IUPAC name of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate (CID 54705017) is phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate is CC(/C(O)=C/C(=O)Oc1ccccc1)=C(/NC(C)(C)C)c1ccccc1.
What is the InChIKey of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate?
The InChIKey is JZFYHDBQPKDMHD-FZBYNPQBSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16(19(24)15-20(25)26-18-13-9-6-10-14-18)21(23-22(2,3)4)17-11-7-5-8-12-17/h5-15,23-24H,1-4H3/b19-15-,21-16-.
What are the key properties of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate?
phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate has a molecular weight of 351.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-4-methyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 54705017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).