methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate

C28H27NO4 — CID 139083985

IUPACmethyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN(C/C(=C\c1ccccc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C28H27NO4/c1-32-27(30)24(18-22-12-6-3-7-13-22)20-29(26-16-10-5-11-17-26)21-25(28(31)33-2)19-23-14-8-4-9-15-23/h3-19H,20-21H2,1-2H3/b24-18+,25-19+
InChIKeyNWTJOBWFWWNSFI-SIHVKLMXSA-N
MW441.53 g/mol
LogP5.01
Rot. Bonds9

About methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate (PubChem CID 139083985) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate
PubChem CID139083985
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namemethyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN(C/C(=C\c1ccccc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C28H27NO4/c1-32-27(30)24(18-22-12-6-3-7-13-22)20-29(26-16-10-5-11-17-26)21-25(28(31)33-2)19-23-14-8-4-9-15-23/h3-19H,20-21H2,1-2H3/b24-18+,25-19+
InChIKeyNWTJOBWFWWNSFI-SIHVKLMXSA-N
XLogP5.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
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)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate (CID 139083985) is methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN(C/C(=C\c1ccccc1)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate?
The InChIKey is NWTJOBWFWWNSFI-SIHVKLMXSA-N. The full InChI is InChI=1S/C28H27NO4/c1-32-27(30)24(18-22-12-6-3-7-13-22)20-29(26-16-10-5-11-17-26)21-25(28(31)33-2)19-23-14-8-4-9-15-23/h3-19H,20-21H2,1-2H3/b24-18+,25-19+.
What are the key properties of methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate has a molecular weight of 441.53 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(N-[(E)-2-methoxycarbonyl-3-phenylprop-2-enyl]anilino)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 139083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).