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

C28H29NO4 — CID 10003531

IUPACmethyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-20(2)28(31)29(25-9-5-7-21(17-25)13-16-27(30)33-4)19-22-11-14-23(15-12-22)24-8-6-10-26(18-24)32-3/h5-18,20H,19H2,1-4H3/b16-13+
InChIKeyJKWAPOKNZVSKKK-DTQAZKPQSA-N
MW443.54 g/mol
LogP5.74
Rot. Bonds8

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

methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10003531) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10003531
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namemethyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-20(2)28(31)29(25-9-5-7-21(17-25)13-16-27(30)33-4)19-22-11-14-23(15-12-22)24-8-6-10-26(18-24)32-3/h5-18,20H,19H2,1-4H3/b16-13+
InChIKeyJKWAPOKNZVSKKK-DTQAZKPQSA-N
XLogP5.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.74
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-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10003531) is methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is JKWAPOKNZVSKKK-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H29NO4/c1-20(2)28(31)29(25-9-5-7-21(17-25)13-16-27(30)33-4)19-22-11-14-23(15-12-22)24-8-6-10-26(18-24)32-3/h5-18,20H,19H2,1-4H3/b16-13+.
What are the key properties of methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 443.54 g/mol, XLogP of 5.74, 8 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-methoxyphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10003531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).