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

C24H27NO3 — CID 11100907

IUPACmethyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccccc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C24H27NO3/c1-28-23(26)16-15-19-11-8-14-22(17-19)25(18-20-9-4-2-5-10-20)24(27)21-12-6-3-7-13-21/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3/b16-15+
InChIKeyHHUYWGQKALMDQX-FOCLMDBBSA-N
MW377.48 g/mol
LogP4.99
Rot. Bonds6

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

methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 11100907) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID11100907
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namemethyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccccc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C24H27NO3/c1-28-23(26)16-15-19-11-8-14-22(17-19)25(18-20-9-4-2-5-10-20)24(27)21-12-6-3-7-13-21/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3/b16-15+
InChIKeyHHUYWGQKALMDQX-FOCLMDBBSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.99
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-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 11100907) is methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccccc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is HHUYWGQKALMDQX-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H27NO3/c1-28-23(26)16-15-19-11-8-14-22(17-19)25(18-20-9-4-2-5-10-20)24(27)21-12-6-3-7-13-21/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3/b16-15+.
What are the key properties of methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 377.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[benzyl(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11100907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).