methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

C27H26ClNO3 — CID 10321416

IUPACmethyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C27H26ClNO3/c1-19(2)27(31)29(25-9-4-6-20(16-25)12-15-26(30)32-3)18-21-10-13-22(14-11-21)23-7-5-8-24(28)17-23/h4-17,19H,18H2,1-3H3/b15-12+
InChIKeyGESGVERTKKIPBY-NTCAYCPXSA-N
MW447.96 g/mol
LogP6.38
Rot. Bonds7

About methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10321416) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10321416
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Namemethyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C27H26ClNO3/c1-19(2)27(31)29(25-9-4-6-20(16-25)12-15-26(30)32-3)18-21-10-13-22(14-11-21)23-7-5-8-24(28)17-23/h4-17,19H,18H2,1-3H3/b15-12+
InChIKeyGESGVERTKKIPBY-NTCAYCPXSA-N
XLogP6.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10321416) is methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is GESGVERTKKIPBY-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-19(2)27(31)29(25-9-4-6-20(16-25)12-15-26(30)32-3)18-21-10-13-22(14-11-21)23-7-5-8-24(28)17-23/h4-17,19H,18H2,1-3H3/b15-12+.
What are the key properties of methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 447.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10321416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).