lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate

C23H28LiNO2 — CID 134974264

IUPAClithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate
SMILESC=CCN(Cc1ccccc1)C(/C=C(\[O-])OC(C)(C)C)c1ccccc1.[Li+]
InChIInChI=1S/C23H29NO2.Li/c1-5-16-24(18-19-12-8-6-9-13-19)21(20-14-10-7-11-15-20)17-22(25)26-23(2,3)4;/h5-15,17,21,25H,1,16,18H2,2-4H3;/q;+1/p-1/b22-17+;
InChIKeyPXVCBCMEEUTNMN-GDHRODDYSA-M
MW357.42 g/mol
LogP1.44
Rot. Bonds8

About lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate

lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate (PubChem CID 134974264) has the molecular formula C23H28LiNO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate.

Molecular Properties

Compound Namelithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate
PubChem CID134974264
Molecular FormulaC23H28LiNO2
Molecular Weight357.42 g/mol
Exact Mass357.23
IUPAC Namelithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate
SMILESC=CCN(Cc1ccccc1)C(/C=C(\[O-])OC(C)(C)C)c1ccccc1.[Li+]
InChIInChI=1S/C23H29NO2.Li/c1-5-16-24(18-19-12-8-6-9-13-19)21(20-14-10-7-11-15-20)17-22(25)26-23(2,3)4;/h5-15,17,21,25H,1,16,18H2,2-4H3;/q;+1/p-1/b22-17+;
InChIKeyPXVCBCMEEUTNMN-GDHRODDYSA-M
XLogP1.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate?
The IUPAC name of lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate (CID 134974264) is lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate.
What is the SMILES notation for lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate?
The canonical SMILES for lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate is C=CCN(Cc1ccccc1)C(/C=C(\[O-])OC(C)(C)C)c1ccccc1.[Li+].
What is the InChIKey of lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate?
The InChIKey is PXVCBCMEEUTNMN-GDHRODDYSA-M. The full InChI is InChI=1S/C23H29NO2.Li/c1-5-16-24(18-19-12-8-6-9-13-19)21(20-14-10-7-11-15-20)17-22(25)26-23(2,3)4;/h5-15,17,21,25H,1,16,18H2,2-4H3;/q;+1/p-1/b22-17+;.
What are the key properties of lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate?
lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate has a molecular weight of 357.42 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate is sourced from PubChem (CID 134974264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).