(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C24H24IN3O3 — CID 124530978

IUPAC(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESC=CCOc1c(I)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H24IN3O3/c1-3-13-31-23-21(25)15-18(16-22(23)30-2)14-19(17-26)24(29)28-11-9-27(10-12-28)20-7-5-4-6-8-20/h3-8,14-16H,1,9-13H2,2H3/b19-14+
InChIKeyIBLPQMXPNFSPHF-XMHGGMMESA-N
MW529.38 g/mol
LogP4.12
Rot. Bonds7

About (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124530978) has the molecular formula C24H24IN3O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID124530978
Molecular FormulaC24H24IN3O3
Molecular Weight529.38 g/mol
Exact Mass529.09
IUPAC Name(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESC=CCOc1c(I)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H24IN3O3/c1-3-13-31-23-21(25)15-18(16-22(23)30-2)14-19(17-26)24(29)28-11-9-27(10-12-28)20-7-5-4-6-8-20/h3-8,14-16H,1,9-13H2,2H3/b19-14+
InChIKeyIBLPQMXPNFSPHF-XMHGGMMESA-N
XLogP4.12
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124602440
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534350
(Z)-3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534318
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1277844
(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534237
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248750
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 3812502
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-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534231

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124530978) is (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is C=CCOc1c(I)cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is IBLPQMXPNFSPHF-XMHGGMMESA-N. The full InChI is InChI=1S/C24H24IN3O3/c1-3-13-31-23-21(25)15-18(16-22(23)30-2)14-19(17-26)24(29)28-11-9-27(10-12-28)20-7-5-4-6-8-20/h3-8,14-16H,1,9-13H2,2H3/b19-14+.
What are the key properties of (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 529.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124530978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).