lithium 1-(1-phenylethyl)indene-1-carboxylate

C18H15LiO2 — CID 175033026

IUPAClithium 1-(1-phenylethyl)indene-1-carboxylate
SMILESCC(c1ccccc1)C1(C(=O)[O-])C=Cc2ccccc21.[Li+]
InChIInChI=1S/C18H16O2.Li/c1-13(14-7-3-2-4-8-14)18(17(19)20)12-11-15-9-5-6-10-16(15)18;/h2-13H,1H3,(H,19,20);/q;+1/p-1
InChIKeyKZYQYXGMYJJGLS-UHFFFAOYSA-M
MW270.26 g/mol
LogP-0.49
Rot. Bonds3

About lithium 1-(1-phenylethyl)indene-1-carboxylate

lithium 1-(1-phenylethyl)indene-1-carboxylate (PubChem CID 175033026) has the molecular formula C18H15LiO2 and a molecular weight of 270.26 g/mol. Its IUPAC name is lithium 1-(1-phenylethyl)indene-1-carboxylate.

Molecular Properties

Compound Namelithium 1-(1-phenylethyl)indene-1-carboxylate
PubChem CID175033026
Molecular FormulaC18H15LiO2
Molecular Weight270.26 g/mol
Exact Mass270.12
IUPAC Namelithium 1-(1-phenylethyl)indene-1-carboxylate
SMILESCC(c1ccccc1)C1(C(=O)[O-])C=Cc2ccccc21.[Li+]
InChIInChI=1S/C18H16O2.Li/c1-13(14-7-3-2-4-8-14)18(17(19)20)12-11-15-9-5-6-10-16(15)18;/h2-13H,1H3,(H,19,20);/q;+1/p-1
InChIKeyKZYQYXGMYJJGLS-UHFFFAOYSA-M
XLogP-0.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
(1-phosphonoinden-1-yl)phosphonic acid
CID 87931462
(3S)-3-phenylbutanoate
CID 6950118
(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid
CID 118878183
acetic acid;cumene
CID 172767405
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(2R,3R)-2-azaniumyl-3-phenylbutanoate
CID 6951461
2,2-dimethyl-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-1-one
CID 21307058
2-methyl-4-phenylhexanoate
CID 59456763
2-(7-methylbenzo[7]annulen-7-yl)acetic acid
CID 147570229
4-methyl-2-phenylpentanoate
CID 22376993

Frequently Asked Questions

What is the IUPAC name of lithium 1-(1-phenylethyl)indene-1-carboxylate?
The IUPAC name of lithium 1-(1-phenylethyl)indene-1-carboxylate (CID 175033026) is lithium 1-(1-phenylethyl)indene-1-carboxylate.
What is the SMILES notation for lithium 1-(1-phenylethyl)indene-1-carboxylate?
The canonical SMILES for lithium 1-(1-phenylethyl)indene-1-carboxylate is CC(c1ccccc1)C1(C(=O)[O-])C=Cc2ccccc21.[Li+].
What is the InChIKey of lithium 1-(1-phenylethyl)indene-1-carboxylate?
The InChIKey is KZYQYXGMYJJGLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16O2.Li/c1-13(14-7-3-2-4-8-14)18(17(19)20)12-11-15-9-5-6-10-16(15)18;/h2-13H,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of lithium 1-(1-phenylethyl)indene-1-carboxylate?
lithium 1-(1-phenylethyl)indene-1-carboxylate has a molecular weight of 270.26 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(1-phenylethyl)indene-1-carboxylate is sourced from PubChem (CID 175033026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).