azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride

C18H22ClNO2 — CID 174661584

IUPACazane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride
SMILESC=CC(=O)Oc1ccc(-c2ccccc2)c(C)c1CC.Cl.N
InChIInChI=1S/C18H18O2.ClH.H3N/c1-4-15-13(3)16(14-9-7-6-8-10-14)11-12-17(15)20-18(19)5-2;;/h5-12H,2,4H2,1,3H3;1H;1H3
InChIKeyCWOLXINPLMHBNB-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.90
Rot. Bonds4

About azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride

azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride (PubChem CID 174661584) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameazane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride
PubChem CID174661584
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Nameazane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride
SMILESC=CC(=O)Oc1ccc(-c2ccccc2)c(C)c1CC.Cl.N
InChIInChI=1S/C18H18O2.ClH.H3N/c1-4-15-13(3)16(14-9-7-6-8-10-14)11-12-17(15)20-18(19)5-2;;/h5-12H,2,4H2,1,3H3;1H;1H3
InChIKeyCWOLXINPLMHBNB-UHFFFAOYSA-N
XLogP4.90
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride?
The IUPAC name of azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride (CID 174661584) is azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride.
What is the SMILES notation for azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride?
The canonical SMILES for azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride is C=CC(=O)Oc1ccc(-c2ccccc2)c(C)c1CC.Cl.N.
What is the InChIKey of azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride?
The InChIKey is CWOLXINPLMHBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.ClH.H3N/c1-4-15-13(3)16(14-9-7-6-8-10-14)11-12-17(15)20-18(19)5-2;;/h5-12H,2,4H2,1,3H3;1H;1H3.
What are the key properties of azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride?
azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride is sourced from PubChem (CID 174661584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).