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

C34H39NO3 — CID 10864128

IUPACmethyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C34H39NO3/c1-34(2,3)30-20-18-28(19-21-30)27-16-13-26(14-17-27)24-35(33(37)29-10-6-5-7-11-29)31-12-8-9-25(23-31)15-22-32(36)38-4/h8-9,12-23,29H,5-7,10-11,24H2,1-4H3/b22-15+
InChIKeyMEIGEHDAKMKIFG-PXLXIMEGSA-N
MW509.69 g/mol
LogP7.95
Rot. Bonds7

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

methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 10864128) has the molecular formula C34H39NO3 and a molecular weight of 509.69 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID10864128
Molecular FormulaC34H39NO3
Molecular Weight509.69 g/mol
Exact Mass509.29
IUPAC Namemethyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C34H39NO3/c1-34(2,3)30-20-18-28(19-21-30)27-16-13-26(14-17-27)24-35(33(37)29-10-6-5-7-11-29)31-12-8-9-25(23-31)15-22-32(36)38-4/h8-9,12-23,29H,5-7,10-11,24H2,1-4H3/b22-15+
InChIKeyMEIGEHDAKMKIFG-PXLXIMEGSA-N
XLogP7.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.95
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-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 10864128) is methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is MEIGEHDAKMKIFG-PXLXIMEGSA-N. The full InChI is InChI=1S/C34H39NO3/c1-34(2,3)30-20-18-28(19-21-30)27-16-13-26(14-17-27)24-35(33(37)29-10-6-5-7-11-29)31-12-8-9-25(23-31)15-22-32(36)38-4/h8-9,12-23,29H,5-7,10-11,24H2,1-4H3/b22-15+.
What are the key properties of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 509.69 g/mol, XLogP of 7.95, 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-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10864128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).