(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide

C28H28N2O4 — CID 2420185

IUPAC(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Oc2ccccc2)c(OCCC)c1
InChIInChI=1S/C28H28N2O4/c1-3-16-32-24-15-14-21(27(19-24)33-17-4-2)18-22(20-29)28(31)30-25-12-8-9-13-26(25)34-23-10-6-5-7-11-23/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,30,31)/b22-18+
InChIKeyFYEREHZMNYGNBR-RELWKKBWSA-N
MW456.54 g/mol
LogP6.60
Rot. Bonds11

About (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide

(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide (PubChem CID 2420185) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
PubChem CID2420185
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Oc2ccccc2)c(OCCC)c1
InChIInChI=1S/C28H28N2O4/c1-3-16-32-24-15-14-21(27(19-24)33-17-4-2)18-22(20-29)28(31)30-25-12-8-9-13-26(25)34-23-10-6-5-7-11-23/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,30,31)/b22-18+
InChIKeyFYEREHZMNYGNBR-RELWKKBWSA-N
XLogP6.60
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 40625864
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
(Z)-3-(3-bromophenyl)-2-cyano-N-(2-phenoxyphenyl)prop-2-enamide
CID 2477044
(Z)-2-cyano-3-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 78786001

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide (CID 2420185) is (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Oc2ccccc2)c(OCCC)c1.
What is the InChIKey of (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide?
The InChIKey is FYEREHZMNYGNBR-RELWKKBWSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-3-16-32-24-15-14-21(27(19-24)33-17-4-2)18-22(20-29)28(31)30-25-12-8-9-13-26(25)34-23-10-6-5-7-11-23/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,30,31)/b22-18+.
What are the key properties of (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide has a molecular weight of 456.54 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2420185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).