(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C20H17ClFN3O3 — CID 9341037

IUPAC(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Cl)c1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17ClFN3O3/c21-15-10-13(11-18(26)19(15)27)9-14(12-23)20(28)25-7-5-24(6-8-25)17-4-2-1-3-16(17)22/h1-4,9-11,26-27H,5-8H2/b14-9+
InChIKeyLXNIQOUBSNRPFW-NTEUORMPSA-N
MW401.83 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 9341037) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID9341037
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Cl)c1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17ClFN3O3/c21-15-10-13(11-18(26)19(15)27)9-14(12-23)20(28)25-7-5-24(6-8-25)17-4-2-1-3-16(17)22/h1-4,9-11,26-27H,5-8H2/b14-9+
InChIKeyLXNIQOUBSNRPFW-NTEUORMPSA-N
XLogP3.15
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 2423313
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1277844
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534184
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetohydrazide
CID 54936333
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
N-(5-chloro-2-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 18588710

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 9341037) is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c(Cl)c1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is LXNIQOUBSNRPFW-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c21-15-10-13(11-18(26)19(15)27)9-14(12-23)20(28)25-7-5-24(6-8-25)17-4-2-1-3-16(17)22/h1-4,9-11,26-27H,5-8H2/b14-9+.
What are the key properties of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 401.83 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 9341037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).