ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate

C18H22FN3O3 — CID 163538021

IUPACethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)C(/N=N/C1CC1)=C(O)C(=CN(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3/c1-4-25-18(24)16(21-20-14-9-10-14)17(23)15(11-22(2)3)12-5-7-13(19)8-6-12/h5-8,11,14,23H,4,9-10H2,1-3H3/b15-11?,17-16?,21-20+
InChIKeyMORQRNZHFXWTET-OLZUJWBBSA-N
MW347.39 g/mol
LogP3.68
Rot. Bonds7

About ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate

ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate (PubChem CID 163538021) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate
PubChem CID163538021
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nameethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)C(/N=N/C1CC1)=C(O)C(=CN(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3/c1-4-25-18(24)16(21-20-14-9-10-14)17(23)15(11-22(2)3)12-5-7-13(19)8-6-12/h5-8,11,14,23H,4,9-10H2,1-3H3/b15-11?,17-16?,21-20+
InChIKeyMORQRNZHFXWTET-OLZUJWBBSA-N
XLogP3.68
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-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

ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
CID 163742618
ethyl (E)-2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
CID 146418812
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl (E,2Z)-6-(dimethylamino)-2-(dimethylaminomethylidene)-4-(4-fluorophenyl)-3-oxohex-4-enoate
CID 156543047
ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
CID 156757186
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
(E)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enoic acid
CID 166747684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate?
The IUPAC name of ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate (CID 163538021) is ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate.
What is the SMILES notation for ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate?
The canonical SMILES for ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate is CCOC(=O)C(/N=N/C1CC1)=C(O)C(=CN(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate?
The InChIKey is MORQRNZHFXWTET-OLZUJWBBSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-4-25-18(24)16(21-20-14-9-10-14)17(23)15(11-22(2)3)12-5-7-13(19)8-6-12/h5-8,11,14,23H,4,9-10H2,1-3H3/b15-11?,17-16?,21-20+.
What are the key properties of ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate?
ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate has a molecular weight of 347.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropyldiazenyl)-5-(dimethylamino)-4-(4-fluorophenyl)-3-hydroxypenta-2,4-dienoate is sourced from PubChem (CID 163538021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).