tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate

C20H29NO4 — CID 88863013

IUPACtert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate
SMILESCC(/C=C/C(=O)OC(C)(C)C)=C\c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C20H29NO4/c1-16(5-10-19(24)25-20(2,3)4)15-17-6-8-18(9-7-17)21(11-13-22)12-14-23/h5-10,15,22-23H,11-14H2,1-4H3/b10-5+,16-15+
InChIKeyZYJMLQZAXICHIG-PJCFDTKSSA-N
MW347.46 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate

tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate (PubChem CID 88863013) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate
PubChem CID88863013
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate
SMILESCC(/C=C/C(=O)OC(C)(C)C)=C\c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C20H29NO4/c1-16(5-10-19(24)25-20(2,3)4)15-17-6-8-18(9-7-17)21(11-13-22)12-14-23/h5-10,15,22-23H,11-14H2,1-4H3/b10-5+,16-15+
InChIKeyZYJMLQZAXICHIG-PJCFDTKSSA-N
XLogP2.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
CID 10756299
(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 88863016
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
2-[N-ethyl-4-[(E)-2-methylbut-1-enyl]anilino]ethanol
CID 71047580
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one
CID 155805940
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
CID 67083856
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate (CID 88863013) is tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate is CC(/C=C/C(=O)OC(C)(C)C)=C\c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate?
The InChIKey is ZYJMLQZAXICHIG-PJCFDTKSSA-N. The full InChI is InChI=1S/C20H29NO4/c1-16(5-10-19(24)25-20(2,3)4)15-17-6-8-18(9-7-17)21(11-13-22)12-14-23/h5-10,15,22-23H,11-14H2,1-4H3/b10-5+,16-15+.
What are the key properties of tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate?
tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate has a molecular weight of 347.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate is sourced from PubChem (CID 88863013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).