lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide

C59H53LiN2O7 — CID 167593581

IUPAClithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)C(c3ccc(C)cc3)=CC(C)(C)O4)[nH]2)cc1.Cc1ccc(C2=CC(C)(C)Oc3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)[nH]4)cc32)cc1.[Li+].[OH-]
InChIInChI=1S/C30H27NO3.C29H25NO3.Li.H2O/c1-19-5-7-20(8-6-19)25-18-30(2,3)34-28-16-13-23(17-24(25)28)27-15-14-26(31-27)21-9-11-22(12-10-21)29(32)33-4;1-18-4-6-19(7-5-18)24-17-29(2,3)33-27-15-12-22(16-23(24)27)26-14-13-25(30-26)20-8-10-21(11-9-20)28(31)32;;/h5-18,31H,1-4H3;4-17,30H,1-3H3,(H,31,32);;1H2/q;;+1;/p-1
InChIKeyISWYBKHSVIYBLF-UHFFFAOYSA-M
MW909.02 g/mol
LogP10.83
Rot. Bonds8

About lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide

lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide (PubChem CID 167593581) has the molecular formula C59H53LiN2O7 and a molecular weight of 909.02 g/mol. Its IUPAC name is lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide.

Molecular Properties

Compound Namelithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
PubChem CID167593581
Molecular FormulaC59H53LiN2O7
Molecular Weight909.02 g/mol
Exact Mass908.40
IUPAC Namelithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)C(c3ccc(C)cc3)=CC(C)(C)O4)[nH]2)cc1.Cc1ccc(C2=CC(C)(C)Oc3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)[nH]4)cc32)cc1.[Li+].[OH-]
InChIInChI=1S/C30H27NO3.C29H25NO3.Li.H2O/c1-19-5-7-20(8-6-19)25-18-30(2,3)34-28-16-13-23(17-24(25)28)27-15-14-26(31-27)21-9-11-22(12-10-21)29(32)33-4;1-18-4-6-19(7-5-18)24-17-29(2,3)33-27-15-12-22(16-23(24)27)26-14-13-25(30-26)20-8-10-21(11-9-20)28(31)32;;/h5-18,31H,1-4H3;4-17,30H,1-3H3,(H,31,32);;1H2/q;;+1;/p-1
InChIKeyISWYBKHSVIYBLF-UHFFFAOYSA-M
XLogP10.83
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.02
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide with MolForge

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Related Compounds

4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]-2-hydroxybenzoic acid
CID 166055275
methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
CID 58406516
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
CID 67391169
CID 67391169
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
CID 58407323
2,6-difluoro-N-[4-(2,2,6-trimethylchromen-4-yl)phenyl]benzamide
CID 87056899
methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate
CID 143762353
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
N-(diaminomethylidene)-2,2-dimethyl-4-phenylchromene-6-carboxamide
CID 58406678

Frequently Asked Questions

What is the IUPAC name of lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide?
The IUPAC name of lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide (CID 167593581) is lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide.
What is the SMILES notation for lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide?
The canonical SMILES for lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide is COC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)C(c3ccc(C)cc3)=CC(C)(C)O4)[nH]2)cc1.Cc1ccc(C2=CC(C)(C)Oc3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)[nH]4)cc32)cc1.[Li+].[OH-].
What is the InChIKey of lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide?
The InChIKey is ISWYBKHSVIYBLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27NO3.C29H25NO3.Li.H2O/c1-19-5-7-20(8-6-19)25-18-30(2,3)34-28-16-13-23(17-24(25)28)27-15-14-26(31-27)21-9-11-22(12-10-21)29(32)33-4;1-18-4-6-19(7-5-18)24-17-29(2,3)33-27-15-12-22(16-23(24)27)26-14-13-25(30-26)20-8-10-21(11-9-20)28(31)32;;/h5-18,31H,1-4H3;4-17,30H,1-3H3,(H,31,32);;1H2/q;;+1;/p-1.
What are the key properties of lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide?
lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide has a molecular weight of 909.02 g/mol, XLogP of 10.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide is sourced from PubChem (CID 167593581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).