methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate

C28H30N2O3 — CID 11762020

IUPACmethyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H30N2O3/c1-20(2)29-28(32)30(26-10-6-8-22(18-26)13-16-27(31)33-4)19-23-11-14-24(15-12-23)25-9-5-7-21(3)17-25/h5-18,20H,19H2,1-4H3,(H,29,32)/b16-13+
InChIKeyPVVKZFHISJARAP-DTQAZKPQSA-N
MW442.56 g/mol
LogP5.97
Rot. Bonds7

About methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (PubChem CID 11762020) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
PubChem CID11762020
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Namemethyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H30N2O3/c1-20(2)29-28(32)30(26-10-6-8-22(18-26)13-16-27(31)33-4)19-23-11-14-24(15-12-23)25-9-5-7-21(3)17-25/h5-18,20H,19H2,1-4H3,(H,29,32)/b16-13+
InChIKeyPVVKZFHISJARAP-DTQAZKPQSA-N
XLogP5.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11733764
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 10874384
methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11048716
methyl (E)-3-[3-[[4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11049649
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 11113376
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717239
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157219
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (CID 11762020) is methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)NC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The InChIKey is PVVKZFHISJARAP-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20(2)29-28(32)30(26-10-6-8-22(18-26)13-16-27(31)33-4)19-23-11-14-24(15-12-23)25-9-5-7-21(3)17-25/h5-18,20H,19H2,1-4H3,(H,29,32)/b16-13+.
What are the key properties of methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate has a molecular weight of 442.56 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11762020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).