(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C23H19I2N3O2 — CID 124602440

IUPAC(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESC#CCOc1c(I)cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I
InChIInChI=1S/C23H19I2N3O2/c1-2-12-30-22-20(24)14-17(15-21(22)25)13-18(16-26)23(29)28-10-8-27(9-11-28)19-6-4-3-5-7-19/h1,3-7,13-15H,8-12H2/b18-13-
InChIKeyZVOYVOSHGCWTBB-AQTBWJFISA-N
MW623.23 g/mol
LogP4.16
Rot. Bonds5

About (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124602440) has the molecular formula C23H19I2N3O2 and a molecular weight of 623.23 g/mol. Its IUPAC name is (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID124602440
Molecular FormulaC23H19I2N3O2
Molecular Weight623.23 g/mol
Exact Mass622.96
IUPAC Name(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESC#CCOc1c(I)cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I
InChIInChI=1S/C23H19I2N3O2/c1-2-12-30-22-20(24)14-17(15-21(22)25)13-18(16-26)23(29)28-10-8-27(9-11-28)19-6-4-3-5-7-19/h1,3-7,13-15H,8-12H2/b18-13-
InChIKeyZVOYVOSHGCWTBB-AQTBWJFISA-N
XLogP4.16
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.23
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124530978
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190
(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126098442
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
2-cyano-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 77115426
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534231
(Z)-3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534318
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534184
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1277844
(Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534185
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534199

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124602440) is (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is C#CCOc1c(I)cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1I.
What is the InChIKey of (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZVOYVOSHGCWTBB-AQTBWJFISA-N. The full InChI is InChI=1S/C23H19I2N3O2/c1-2-12-30-22-20(24)14-17(15-21(22)25)13-18(16-26)23(29)28-10-8-27(9-11-28)19-6-4-3-5-7-19/h1,3-7,13-15H,8-12H2/b18-13-.
What are the key properties of (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 623.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124602440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).