4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid

C30H30N2O5 — CID 174757188

IUPAC4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCCc1cccc(Cc2ccc(C(=O)O)cc2C(=O)O)c1COc1ccc(-c2cc(C)n(C)n2)cc1C
InChIInChI=1S/C30H30N2O5/c1-5-20-7-6-8-21(15-22-9-10-24(29(33)34)16-25(22)30(35)36)26(20)17-37-28-12-11-23(13-18(28)2)27-14-19(3)32(4)31-27/h6-14,16H,5,15,17H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyQSXXDLSHAQVLBN-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.83
Rot. Bonds9

About 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid

4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174757188) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174757188
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCCc1cccc(Cc2ccc(C(=O)O)cc2C(=O)O)c1COc1ccc(-c2cc(C)n(C)n2)cc1C
InChIInChI=1S/C30H30N2O5/c1-5-20-7-6-8-21(15-22-9-10-24(29(33)34)16-25(22)30(35)36)26(20)17-37-28-12-11-23(13-18(28)2)27-14-19(3)32(4)31-27/h6-14,16H,5,15,17H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyQSXXDLSHAQVLBN-UHFFFAOYSA-N
XLogP5.83
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174757627
4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174778996
4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 175291233
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-1-methylhydrazine
CID 129109901
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174757188) is 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid is CCc1cccc(Cc2ccc(C(=O)O)cc2C(=O)O)c1COc1ccc(-c2cc(C)n(C)n2)cc1C.
What is the InChIKey of 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is QSXXDLSHAQVLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-5-20-7-6-8-21(15-22-9-10-24(29(33)34)16-25(22)30(35)36)26(20)17-37-28-12-11-23(13-18(28)2)27-14-19(3)32(4)31-27/h6-14,16H,5,15,17H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174757188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).