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

C30H30ClNO3 — CID 126717157

IUPACmethyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H30ClNO3/c1-35-29(33)19-12-22-6-5-9-28(20-22)32(30(34)26-7-3-2-4-8-26)21-23-10-13-24(14-11-23)25-15-17-27(31)18-16-25/h5-6,9-20,26H,2-4,7-8,21H2,1H3/b19-12+
InChIKeyXBIDRVVWDYAGCJ-XDHOZWIPSA-N
MW488.03 g/mol
LogP7.31
Rot. Bonds7

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

methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 126717157) has the molecular formula C30H30ClNO3 and a molecular weight of 488.03 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID126717157
Molecular FormulaC30H30ClNO3
Molecular Weight488.03 g/mol
Exact Mass487.19
IUPAC Namemethyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H30ClNO3/c1-35-29(33)19-12-22-6-5-9-28(20-22)32(30(34)26-7-3-2-4-8-26)21-23-10-13-24(14-11-23)25-15-17-27(31)18-16-25/h5-6,9-20,26H,2-4,7-8,21H2,1H3/b19-12+
InChIKeyXBIDRVVWDYAGCJ-XDHOZWIPSA-N
XLogP7.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 57.31
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-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 126717157) is methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is XBIDRVVWDYAGCJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C30H30ClNO3/c1-35-29(33)19-12-22-6-5-9-28(20-22)32(30(34)26-7-3-2-4-8-26)21-23-10-13-24(14-11-23)25-15-17-27(31)18-16-25/h5-6,9-20,26H,2-4,7-8,21H2,1H3/b19-12+.
What are the key properties of methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 488.03 g/mol, XLogP of 7.31, 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-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).