ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate

C30H29NO6 — CID 19179379

About ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate (PubChem CID 19179379) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
• PubChem CID: 19179379
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)c1
• InChI: InChI=1S/C30H29NO6/c1-5-35-29(33)22(19-31)17-21-11-16-26(27(18-21)34-4)37-28(32)20-36-25-14-12-24(13-15-25)30(2,3)23-9-7-6-8-10-23/h6-18H,5,20H2,1-4H3/b22-17+
• InChIKey: IROQUFTZCDHCOG-OQKWZONESA-N
• XLogP: 5.48
• TPSA: 94.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate (CID 19179379) is ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)c1.

What is the InChIKey of ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate?

The InChIKey is IROQUFTZCDHCOG-OQKWZONESA-N. The full InChI is InChI=1S/C30H29NO6/c1-5-35-29(33)22(19-31)17-21-11-16-26(27(18-21)34-4)37-28(32)20-36-25-14-12-24(13-15-25)30(2,3)23-9-7-6-8-10-23/h6-18H,5,20H2,1-4H3/b22-17+.

What are the key properties of ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate?

ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 499.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19179379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).