azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate

C14H21NO2 — CID 175226549

IUPACazane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
SMILESCCOC(=O)C(C)=C(C)Cc1ccccc1.N
InChIInChI=1S/C14H18O2.H3N/c1-4-16-14(15)12(3)11(2)10-13-8-6-5-7-9-13;/h5-9H,4,10H2,1-3H3;1H3
InChIKeyNGKYGHFDCRBVLQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.29
Rot. Bonds4

About azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate

azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate (PubChem CID 175226549) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameazane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
PubChem CID175226549
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameazane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
SMILESCCOC(=O)C(C)=C(C)Cc1ccccc1.N
InChIInChI=1S/C14H18O2.H3N/c1-4-16-14(15)12(3)11(2)10-13-8-6-5-7-9-13;/h5-9H,4,10H2,1-3H3;1H3
InChIKeyNGKYGHFDCRBVLQ-UHFFFAOYSA-N
XLogP3.29
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-phenylbut-2-enamide
CID 151107592
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-phenylacetate
CID 7590
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate?
The IUPAC name of azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate (CID 175226549) is azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate.
What is the SMILES notation for azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate?
The canonical SMILES for azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate is CCOC(=O)C(C)=C(C)Cc1ccccc1.N.
What is the InChIKey of azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate?
The InChIKey is NGKYGHFDCRBVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.H3N/c1-4-16-14(15)12(3)11(2)10-13-8-6-5-7-9-13;/h5-9H,4,10H2,1-3H3;1H3.
What are the key properties of azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate?
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate has a molecular weight of 235.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate is sourced from PubChem (CID 175226549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).