tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate

C26H35NO4 — CID 19598037

IUPACtert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
SMILESCOc1ccc(/C=C/CCCCOc2ccc(N)cc2CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35NO4/c1-26(2,3)31-25(28)17-12-21-19-22(27)13-16-24(21)30-18-8-6-5-7-9-20-10-14-23(29-4)15-11-20/h7,9-11,13-16,19H,5-6,8,12,17-18,27H2,1-4H3/b9-7+
InChIKeyRFVYABNISNUUNK-VQHVLOKHSA-N
MW425.57 g/mol
LogP5.81
Rot. Bonds11

About tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate

tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate (PubChem CID 19598037) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
PubChem CID19598037
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Nametert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
SMILESCOc1ccc(/C=C/CCCCOc2ccc(N)cc2CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35NO4/c1-26(2,3)31-25(28)17-12-21-19-22(27)13-16-24(21)30-18-8-6-5-7-9-20-10-14-23(29-4)15-11-20/h7,9-11,13-16,19H,5-6,8,12,17-18,27H2,1-4H3/b9-7+
InChIKeyRFVYABNISNUUNK-VQHVLOKHSA-N
XLogP5.81
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate (CID 19598037) is tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate is COc1ccc(/C=C/CCCCOc2ccc(N)cc2CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate?
The InChIKey is RFVYABNISNUUNK-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H35NO4/c1-26(2,3)31-25(28)17-12-21-19-22(27)13-16-24(21)30-18-8-6-5-7-9-20-10-14-23(29-4)15-11-20/h7,9-11,13-16,19H,5-6,8,12,17-18,27H2,1-4H3/b9-7+.
What are the key properties of tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate?
tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate has a molecular weight of 425.57 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-amino-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate is sourced from PubChem (CID 19598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).