methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

C29H31NO4 — CID 10895757

IUPACmethyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCCOc1cccc(-c2ccc(CN(C(=O)C(C)C)c3cccc(/C=C/C(=O)OC)c3)cc2)c1
InChIInChI=1S/C29H31NO4/c1-5-34-27-11-7-9-25(19-27)24-15-12-23(13-16-24)20-30(29(32)21(2)3)26-10-6-8-22(18-26)14-17-28(31)33-4/h6-19,21H,5,20H2,1-4H3/b17-14+
InChIKeyULFPZBDZSWUFSE-SAPNQHFASA-N
MW457.57 g/mol
LogP6.13
Rot. Bonds9

About methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10895757) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10895757
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Namemethyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCCOc1cccc(-c2ccc(CN(C(=O)C(C)C)c3cccc(/C=C/C(=O)OC)c3)cc2)c1
InChIInChI=1S/C29H31NO4/c1-5-34-27-11-7-9-25(19-27)24-15-12-23(13-16-24)20-30(29(32)21(2)3)26-10-6-8-22(18-26)14-17-28(31)33-4/h6-19,21H,5,20H2,1-4H3/b17-14+
InChIKeyULFPZBDZSWUFSE-SAPNQHFASA-N
XLogP6.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10895757) is methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is CCOc1cccc(-c2ccc(CN(C(=O)C(C)C)c3cccc(/C=C/C(=O)OC)c3)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is ULFPZBDZSWUFSE-SAPNQHFASA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-34-27-11-7-9-25(19-27)24-15-12-23(13-16-24)20-30(29(32)21(2)3)26-10-6-8-22(18-26)14-17-28(31)33-4/h6-19,21H,5,20H2,1-4H3/b17-14+.
What are the key properties of methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 457.57 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(3-ethoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).