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

C28H30N2O4 — CID 11037848

IUPACmethyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H30N2O4/c1-20(2)29-28(32)30(25-9-5-7-21(17-25)13-16-27(31)34-4)19-22-11-14-23(15-12-22)24-8-6-10-26(18-24)33-3/h5-18,20H,19H2,1-4H3,(H,29,32)/b16-13+
InChIKeySBXHHQVPVZSTNI-DTQAZKPQSA-N
MW458.56 g/mol
LogP5.67
Rot. Bonds8

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

methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (PubChem CID 11037848) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
PubChem CID11037848
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namemethyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H30N2O4/c1-20(2)29-28(32)30(25-9-5-7-21(17-25)13-16-27(31)34-4)19-22-11-14-23(15-12-22)24-8-6-10-26(18-24)33-3/h5-18,20H,19H2,1-4H3,(H,29,32)/b16-13+
InChIKeySBXHHQVPVZSTNI-DTQAZKPQSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
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-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (CID 11037848) is methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)NC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The InChIKey is SBXHHQVPVZSTNI-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-20(2)29-28(32)30(25-9-5-7-21(17-25)13-16-27(31)34-4)19-22-11-14-23(15-12-22)24-8-6-10-26(18-24)33-3/h5-18,20H,19H2,1-4H3,(H,29,32)/b16-13+.
What are the key properties of methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate has a molecular weight of 458.56 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 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-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11037848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).