ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid

C22H32O4 — CID 143661194

IUPACethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
SMILESCC.CC.Cc1cc(Oc2c(C)cc(CC(=O)O)cc2C)cc(C)c1O
InChIInChI=1S/C18H20O4.2C2H6/c1-10-7-15(8-11(2)17(10)21)22-18-12(3)5-14(6-13(18)4)9-16(19)20;2*1-2/h5-8,21H,9H2,1-4H3,(H,19,20);2*1-2H3
InChIKeyJIASGRDHPNFDSB-UHFFFAOYSA-N
MW360.49 g/mol
LogP6.10
Rot. Bonds4

About ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid

ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid (PubChem CID 143661194) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
PubChem CID143661194
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
SMILESCC.CC.Cc1cc(Oc2c(C)cc(CC(=O)O)cc2C)cc(C)c1O
InChIInChI=1S/C18H20O4.2C2H6/c1-10-7-15(8-11(2)17(10)21)22-18-12(3)5-14(6-13(18)4)9-16(19)20;2*1-2/h5-8,21H,9H2,1-4H3,(H,19,20);2*1-2H3
InChIKeyJIASGRDHPNFDSB-UHFFFAOYSA-N
XLogP6.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
CID 71113040
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
CID 177339285
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 163668400
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
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
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid?
The IUPAC name of ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid (CID 143661194) is ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid.
What is the SMILES notation for ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid?
The canonical SMILES for ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid is CC.CC.Cc1cc(Oc2c(C)cc(CC(=O)O)cc2C)cc(C)c1O.
What is the InChIKey of ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid?
The InChIKey is JIASGRDHPNFDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.2C2H6/c1-10-7-15(8-11(2)17(10)21)22-18-12(3)5-14(6-13(18)4)9-16(19)20;2*1-2/h5-8,21H,9H2,1-4H3,(H,19,20);2*1-2H3.
What are the key properties of ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid?
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid has a molecular weight of 360.49 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 143661194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).