methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate

C26H31NO4 — CID 74063740

IUPACmethyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OCc2cccc(C)c2)cc1)NC(=O)CCC1CCCC1
InChIInChI=1S/C26H31NO4/c1-19-6-5-9-22(16-19)18-31-23-13-10-21(11-14-23)17-24(26(29)30-2)27-25(28)15-12-20-7-3-4-8-20/h5-6,9-11,13-14,16-17,20H,3-4,7-8,12,15,18H2,1-2H3,(H,27,28)
InChIKeyLNEHEOBSTZOMOD-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.17
Rot. Bonds9

About methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate

methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 74063740) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID74063740
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namemethyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OCc2cccc(C)c2)cc1)NC(=O)CCC1CCCC1
InChIInChI=1S/C26H31NO4/c1-19-6-5-9-22(16-19)18-31-23-13-10-21(11-14-23)17-24(26(29)30-2)27-25(28)15-12-20-7-3-4-8-20/h5-6,9-11,13-14,16-17,20H,3-4,7-8,12,15,18H2,1-2H3,(H,27,28)
InChIKeyLNEHEOBSTZOMOD-UHFFFAOYSA-N
XLogP5.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 74063740) is methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate is COC(=O)C(=Cc1ccc(OCc2cccc(C)c2)cc1)NC(=O)CCC1CCCC1.
What is the InChIKey of methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is LNEHEOBSTZOMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-19-6-5-9-22(16-19)18-31-23-13-10-21(11-14-23)17-24(26(29)30-2)27-25(28)15-12-20-7-3-4-8-20/h5-6,9-11,13-14,16-17,20H,3-4,7-8,12,15,18H2,1-2H3,(H,27,28).
What are the key properties of methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate?
methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclopentylpropanoylamino)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 74063740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).