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

C27H25ClFNO3 — CID 11113376

IUPACmethyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C27H25ClFNO3/c1-18(2)27(32)30(23-6-4-5-19(15-23)9-14-26(31)33-3)17-20-7-10-21(11-8-20)22-12-13-25(29)24(28)16-22/h4-16,18H,17H2,1-3H3/b14-9+
InChIKeyFGCOPZHACKMLEJ-NTEUORMPSA-N
MW465.95 g/mol
LogP6.52
Rot. Bonds7

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

methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 11113376) has the molecular formula C27H25ClFNO3 and a molecular weight of 465.95 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID11113376
Molecular FormulaC27H25ClFNO3
Molecular Weight465.95 g/mol
Exact Mass465.15
IUPAC Namemethyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C27H25ClFNO3/c1-18(2)27(32)30(23-6-4-5-19(15-23)9-14-26(31)33-3)17-20-7-10-21(11-8-20)22-12-13-25(29)24(28)16-22/h4-16,18H,17H2,1-3H3/b14-9+
InChIKeyFGCOPZHACKMLEJ-NTEUORMPSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 56.52
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-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 11113376) is methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is FGCOPZHACKMLEJ-NTEUORMPSA-N. The full InChI is InChI=1S/C27H25ClFNO3/c1-18(2)27(32)30(23-6-4-5-19(15-23)9-14-26(31)33-3)17-20-7-10-21(11-8-20)22-12-13-25(29)24(28)16-22/h4-16,18H,17H2,1-3H3/b14-9+.
What are the key properties of methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 465.95 g/mol, XLogP of 6.52, 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-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11113376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).