(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C21H18I2N2O3 — CID 126098442

IUPAC(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)N1CCOCC1
InChIInChI=1S/C21H18I2N2O3/c22-18-11-16(10-17(13-24)21(26)25-6-8-27-9-7-25)12-19(23)20(18)28-14-15-4-2-1-3-5-15/h1-5,10-12H,6-9,14H2/b17-10-
InChIKeySVMCHMBRTJVYAE-YVLHZVERSA-N
MW600.19 g/mol
LogP4.24
Rot. Bonds5

About (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126098442) has the molecular formula C21H18I2N2O3 and a molecular weight of 600.19 g/mol. Its IUPAC name is (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126098442
Molecular FormulaC21H18I2N2O3
Molecular Weight600.19 g/mol
Exact Mass599.94
IUPAC Name(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)N1CCOCC1
InChIInChI=1S/C21H18I2N2O3/c22-18-11-16(10-17(13-24)21(26)25-6-8-27-9-7-25)12-19(23)20(18)28-14-15-4-2-1-3-5-15/h1-5,10-12H,6-9,14H2/b17-10-
InChIKeySVMCHMBRTJVYAE-YVLHZVERSA-N
XLogP4.24
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.19
LogP ≤ 54.24
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'}

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Related Compounds

(Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126099651
(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124602440
(Z)-3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534318
2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
CID 4603539
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534231
(Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534185
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124530978
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534199
2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 4772523

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126098442) is (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is N#C/C(=C/c1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is SVMCHMBRTJVYAE-YVLHZVERSA-N. The full InChI is InChI=1S/C21H18I2N2O3/c22-18-11-16(10-17(13-24)21(26)25-6-8-27-9-7-25)12-19(23)20(18)28-14-15-4-2-1-3-5-15/h1-5,10-12H,6-9,14H2/b17-10-.
What are the key properties of (Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 600.19 g/mol, XLogP of 4.24, 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-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126098442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).