phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate

C22H25NO3 — CID 54686706

IUPACphenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate
SMILESCc1ccc(/C(=C/C(O)=C/C(=O)Oc2ccccc2)NC(C)(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-16-10-12-17(13-11-16)20(23-22(2,3)4)14-18(24)15-21(25)26-19-8-6-5-7-9-19/h5-15,23-24H,1-4H3/b18-15-,20-14-
InChIKeyINKMVBQRZZGHJN-NKIBIUKPSA-N
MW351.45 g/mol
LogP4.77
Rot. Bonds5

About phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate

phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate (PubChem CID 54686706) 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-5-(4-methylphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namephenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate
PubChem CID54686706
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namephenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate
SMILESCc1ccc(/C(=C/C(O)=C/C(=O)Oc2ccccc2)NC(C)(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-16-10-12-17(13-11-16)20(23-22(2,3)4)14-18(24)15-21(25)26-19-8-6-5-7-9-19/h5-15,23-24H,1-4H3/b18-15-,20-14-
InChIKeyINKMVBQRZZGHJN-NKIBIUKPSA-N
XLogP4.77
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 ≤ 54.77
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-4-methyl-5-phenylpenta-2,4-dienoate
CID 54705017
benzoic acid;4-methylbenzoic acid
CID 71272637
(4-methylphenoxy)-phenoxycarbonyloxyborinic acid
CID 139843162
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-2,4-dimethyl-5-phenylpenta-2,4-dienoate
CID 54707119
heptane;phenyl 4-methylbenzoate
CID 174915519
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
phenyl (E)-3-[2-(tert-butylamino)cyclohexen-1-yl]-3-hydroxyprop-2-enoate
CID 54699120
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
anthracene;4-methylbenzoic acid
CID 175030135

Frequently Asked Questions

What is the IUPAC name of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate?
The IUPAC name of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate (CID 54686706) is phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate.
What is the SMILES notation for phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate?
The canonical SMILES for phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate is Cc1ccc(/C(=C/C(O)=C/C(=O)Oc2ccccc2)NC(C)(C)C)cc1.
What is the InChIKey of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate?
The InChIKey is INKMVBQRZZGHJN-NKIBIUKPSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-10-12-17(13-11-16)20(23-22(2,3)4)14-18(24)15-21(25)26-19-8-6-5-7-9-19/h5-15,23-24H,1-4H3/b18-15-,20-14-.
What are the key properties of phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate?
phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-5-(4-methylphenyl)penta-2,4-dienoate has a molecular weight of 351.45 g/mol, XLogP of 4.77, 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-5-(4-methylphenyl)penta-2,4-dienoate is sourced from PubChem (CID 54686706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).