(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide

C32H28N2O3 — CID 11134701

IUPAC(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccc(Oc3ccccc3)cc2)ccc1OCCc1ccccc1
InChIInChI=1S/C32H28N2O3/c1-24-20-27(14-17-31(24)36-19-18-25-8-4-2-5-9-25)21-28(22-33)32(35)34-23-26-12-15-30(16-13-26)37-29-10-6-3-7-11-29/h2-17,20-21H,18-19,23H2,1H3,(H,34,35)/b28-21+
InChIKeyURFANTNIOMQELN-SGWCAAJKSA-N
MW488.59 g/mol
LogP6.63
Rot. Bonds10

About (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide

(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide (PubChem CID 11134701) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide
PubChem CID11134701
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccc(Oc3ccccc3)cc2)ccc1OCCc1ccccc1
InChIInChI=1S/C32H28N2O3/c1-24-20-27(14-17-31(24)36-19-18-25-8-4-2-5-9-25)21-28(22-33)32(35)34-23-26-12-15-30(16-13-26)37-29-10-6-3-7-11-29/h2-17,20-21H,18-19,23H2,1H3,(H,34,35)/b28-21+
InChIKeyURFANTNIOMQELN-SGWCAAJKSA-N
XLogP6.63
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide (CID 11134701) is (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccc(Oc3ccccc3)cc2)ccc1OCCc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide?
The InChIKey is URFANTNIOMQELN-SGWCAAJKSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-24-20-27(14-17-31(24)36-19-18-25-8-4-2-5-9-25)21-28(22-33)32(35)34-23-26-12-15-30(16-13-26)37-29-10-6-3-7-11-29/h2-17,20-21H,18-19,23H2,1H3,(H,34,35)/b28-21+.
What are the key properties of (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide?
(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide has a molecular weight of 488.59 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 11134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).