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

C29H29FN2O3 — CID 11102780

IUPACmethyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H29FN2O3/c1-21(2)31-29(34)32(27-9-5-7-24(19-27)16-17-28(33)35-3)20-25-14-11-22(12-15-25)10-13-23-6-4-8-26(30)18-23/h4-19,21H,20H2,1-3H3,(H,31,34)/b13-10+,17-16+
InChIKeyFQVAPXGJGPIMCP-VTRAWOOYSA-N
MW472.56 g/mol
LogP6.31
Rot. Bonds8

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

methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (PubChem CID 11102780) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
PubChem CID11102780
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Namemethyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H29FN2O3/c1-21(2)31-29(34)32(27-9-5-7-24(19-27)16-17-28(33)35-3)20-25-14-11-22(12-15-25)10-13-23-6-4-8-26(30)18-23/h4-19,21H,20H2,1-3H3,(H,31,34)/b13-10+,17-16+
InChIKeyFQVAPXGJGPIMCP-VTRAWOOYSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (CID 11102780) is methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)NC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The InChIKey is FQVAPXGJGPIMCP-VTRAWOOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-21(2)31-29(34)32(27-9-5-7-24(19-27)16-17-28(33)35-3)20-25-14-11-22(12-15-25)10-13-23-6-4-8-26(30)18-23/h4-19,21H,20H2,1-3H3,(H,31,34)/b13-10+,17-16+.
What are the key properties of methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate has a molecular weight of 472.56 g/mol, XLogP of 6.31, 8 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-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11102780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).