methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate

C28H28N2O5 — CID 10874384

IUPACmethyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H28N2O5/c1-19(2)29-28(32)30(24-6-4-5-20(15-24)9-14-27(31)33-3)17-21-7-10-22(11-8-21)23-12-13-25-26(16-23)35-18-34-25/h4-16,19H,17-18H2,1-3H3,(H,29,32)/b14-9+
InChIKeyKBELCJVQQXFXDP-NTEUORMPSA-N
MW472.54 g/mol
LogP5.39
Rot. Bonds7

About methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (PubChem CID 10874384) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
PubChem CID10874384
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Namemethyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H28N2O5/c1-19(2)29-28(32)30(24-6-4-5-20(15-24)9-14-27(31)33-3)17-21-7-10-22(11-8-21)23-12-13-25-26(16-23)35-18-34-25/h4-16,19H,17-18H2,1-3H3,(H,29,32)/b14-9+
InChIKeyKBELCJVQQXFXDP-NTEUORMPSA-N
XLogP5.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (CID 10874384) is methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)NC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The InChIKey is KBELCJVQQXFXDP-NTEUORMPSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19(2)29-28(32)30(24-6-4-5-20(15-24)9-14-27(31)33-3)17-21-7-10-22(11-8-21)23-12-13-25-26(16-23)35-18-34-25/h4-16,19H,17-18H2,1-3H3,(H,29,32)/b14-9+.
What are the key properties of methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate has a molecular weight of 472.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10874384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).