lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid

C35H27LiO5 — CID 159001205

IUPAClithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2ccccc12.O=C(O)c1ccc2ccccc2c1-c1ccccc1.[Li+].[c-]1ccccc1
InChIInChI=1S/C17H12O2.C12H10O3.C6H5.Li/c18-17(19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14;1-2-4-6-5-3-1;/h1-11H,(H,18,19);2-7H,1H3,(H,13,14);1-5H;/q;;-1;+1
InChIKeyYMGHLAXUJBMDAQ-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.24
Rot. Bonds4

About lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid

lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid (PubChem CID 159001205) has the molecular formula C35H27LiO5 and a molecular weight of 534.54 g/mol. Its IUPAC name is lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Namelithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid
PubChem CID159001205
Molecular FormulaC35H27LiO5
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC Namelithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2ccccc12.O=C(O)c1ccc2ccccc2c1-c1ccccc1.[Li+].[c-]1ccccc1
InChIInChI=1S/C17H12O2.C12H10O3.C6H5.Li/c18-17(19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14;1-2-4-6-5-3-1;/h1-11H,(H,18,19);2-7H,1H3,(H,13,14);1-5H;/q;;-1;+1
InChIKeyYMGHLAXUJBMDAQ-UHFFFAOYSA-N
XLogP5.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
CID 139146760
lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid
CID 158976958
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
1-(2-hydroxy-2-methylpropoxy)naphthalene-2-carboxylic acid
CID 61379131
2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
1-(1-methylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 68748254
4-fluoro-1-methoxynaphthalene-2-carboxylic acid
CID 66701185
2-chloro-3-methoxyterephthalic acid
CID 126601706
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157

Frequently Asked Questions

What is the IUPAC name of lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid?
The IUPAC name of lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid (CID 159001205) is lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid.
What is the SMILES notation for lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid?
The canonical SMILES for lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid is COc1c(C(=O)O)ccc2ccccc12.O=C(O)c1ccc2ccccc2c1-c1ccccc1.[Li+].[c-]1ccccc1.
What is the InChIKey of lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid?
The InChIKey is YMGHLAXUJBMDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2.C12H10O3.C6H5.Li/c18-17(19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14;1-2-4-6-5-3-1;/h1-11H,(H,18,19);2-7H,1H3,(H,13,14);1-5H;/q;;-1;+1.
What are the key properties of lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid?
lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid has a molecular weight of 534.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 159001205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).