2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate

C68H73NO14 — CID 159371031

IUPAC2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(Oc2ccc(C)cc2)c(C)c1.COC(=O)Cc1cc(C)c(Oc2ccc(O)cc2)c(C)c1.Cc1cc(CC(=O)O)cc(C)c1Oc1ccc(O)cc1.Cc1ccc(Oc2c(C)cc(CC(=O)NO)cc2C)cc1
InChIInChI=1S/C18H20O3.C17H19NO3.C17H18O4.C16H16O4/c1-12-5-7-16(8-6-12)21-18-13(2)9-15(10-14(18)3)11-17(19)20-4;1-11-4-6-15(7-5-11)21-17-12(2)8-14(9-13(17)3)10-16(19)18-20;1-11-8-13(10-16(19)20-3)9-12(2)17(11)21-15-6-4-14(18)5-7-15;1-10-7-12(9-15(18)19)8-11(2)16(10)20-14-5-3-13(17)4-6-14/h5-10H,11H2,1-4H3;4-9,20H,10H2,1-3H3,(H,18,19);4-9,18H,10H2,1-3H3;3-8,17H,9H2,1-2H3,(H,18,19)
InChIKeyLJTBJIAKFLJNTG-UHFFFAOYSA-N
MW1128.32 g/mol
LogP14.52
Rot. Bonds16

About 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate

2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate (PubChem CID 159371031) has the molecular formula C68H73NO14 and a molecular weight of 1128.32 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
PubChem CID159371031
Molecular FormulaC68H73NO14
Molecular Weight1128.32 g/mol
Exact Mass1127.50
IUPAC Name2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(Oc2ccc(C)cc2)c(C)c1.COC(=O)Cc1cc(C)c(Oc2ccc(O)cc2)c(C)c1.Cc1cc(CC(=O)O)cc(C)c1Oc1ccc(O)cc1.Cc1ccc(Oc2c(C)cc(CC(=O)NO)cc2C)cc1
InChIInChI=1S/C18H20O3.C17H19NO3.C17H18O4.C16H16O4/c1-12-5-7-16(8-6-12)21-18-13(2)9-15(10-14(18)3)11-17(19)20-4;1-11-4-6-15(7-5-11)21-17-12(2)8-14(9-13(17)3)10-16(19)18-20;1-11-8-13(10-16(19)20-3)9-12(2)17(11)21-15-6-4-14(18)5-7-15;1-10-7-12(9-15(18)19)8-11(2)16(10)20-14-5-3-13(17)4-6-14/h5-10H,11H2,1-4H3;4-9,20H,10H2,1-3H3,(H,18,19);4-9,18H,10H2,1-3H3;3-8,17H,9H2,1-2H3,(H,18,19)
InChIKeyLJTBJIAKFLJNTG-UHFFFAOYSA-N
XLogP14.52
TPSA216.61 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.32
LogP ≤ 514.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate with MolForge

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Related Compounds

ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
methyl 2-[3-ethyl-4-(4-methoxyphenoxy)-5-methylphenyl]acetate
CID 144504941
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
ethane;methyl 2-[4-[4-[[4-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-methylphenoxy]methoxy]-3-methylphenoxy]-3,5-dimethylphenyl]acetate
CID 143592647
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfanylpropanamide
CID 144504663
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate?
The IUPAC name of 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate (CID 159371031) is 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate.
What is the SMILES notation for 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate?
The canonical SMILES for 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate is COC(=O)Cc1cc(C)c(Oc2ccc(C)cc2)c(C)c1.COC(=O)Cc1cc(C)c(Oc2ccc(O)cc2)c(C)c1.Cc1cc(CC(=O)O)cc(C)c1Oc1ccc(O)cc1.Cc1ccc(Oc2c(C)cc(CC(=O)NO)cc2C)cc1.
What is the InChIKey of 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate?
The InChIKey is LJTBJIAKFLJNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3.C17H19NO3.C17H18O4.C16H16O4/c1-12-5-7-16(8-6-12)21-18-13(2)9-15(10-14(18)3)11-17(19)20-4;1-11-4-6-15(7-5-11)21-17-12(2)8-14(9-13(17)3)10-16(19)18-20;1-11-8-13(10-16(19)20-3)9-12(2)17(11)21-15-6-4-14(18)5-7-15;1-10-7-12(9-15(18)19)8-11(2)16(10)20-14-5-3-13(17)4-6-14/h5-10H,11H2,1-4H3;4-9,20H,10H2,1-3H3,(H,18,19);4-9,18H,10H2,1-3H3;3-8,17H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate?
2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate has a molecular weight of 1128.32 g/mol, XLogP of 14.52, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate is sourced from PubChem (CID 159371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).