acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate

C28H33NO3 — CID 173194897

IUPACacetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate
SMILESCCCCCCCCC#Cc1ccc(CC(N)=C(C(=O)OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-3-4-5-6-7-8-9-11-14-23-17-19-24(20-18-23)21-26(29)27(28(31)32-22(2)30)25-15-12-10-13-16-25/h10,12-13,15-20H,3-9,21,29H2,1-2H3
InChIKeyXMJSCVYNVCDUEZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.79
Rot. Bonds10

About acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate

acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate (PubChem CID 173194897) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate.

Molecular Properties

Compound Nameacetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate
PubChem CID173194897
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Nameacetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate
SMILESCCCCCCCCC#Cc1ccc(CC(N)=C(C(=O)OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-3-4-5-6-7-8-9-11-14-23-17-19-24(20-18-23)21-26(29)27(28(31)32-22(2)30)25-15-12-10-13-16-25/h10,12-13,15-20H,3-9,21,29H2,1-2H3
InChIKeyXMJSCVYNVCDUEZ-UHFFFAOYSA-N
XLogP5.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate?
The IUPAC name of acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate (CID 173194897) is acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate.
What is the SMILES notation for acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate?
The canonical SMILES for acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate is CCCCCCCCC#Cc1ccc(CC(N)=C(C(=O)OC(C)=O)c2ccccc2)cc1.
What is the InChIKey of acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate?
The InChIKey is XMJSCVYNVCDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-4-5-6-7-8-9-11-14-23-17-19-24(20-18-23)21-26(29)27(28(31)32-22(2)30)25-15-12-10-13-16-25/h10,12-13,15-20H,3-9,21,29H2,1-2H3.
What are the key properties of acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate?
acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate has a molecular weight of 431.58 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-amino-4-(4-dec-1-ynylphenyl)-2-phenylbut-2-enoate is sourced from PubChem (CID 173194897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).