3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid

C26H30Cl2N2O5 — CID 69318287

IUPAC3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid
SMILESCC(C)Oc1cc(CCCOc2cc(CCC(=O)O)n(C)n2)cc(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H30Cl2N2O5/c1-17(2)35-22-12-18(11-19(13-22)16-34-24-8-6-20(27)14-23(24)28)5-4-10-33-25-15-21(30(3)29-25)7-9-26(31)32/h6,8,11-15,17H,4-5,7,9-10,16H2,1-3H3,(H,31,32)
InChIKeyQXTRKKCFVBFLGV-UHFFFAOYSA-N
MW521.44 g/mol
LogP6.12
Rot. Bonds13

About 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid

3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid (PubChem CID 69318287) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid
PubChem CID69318287
Molecular FormulaC26H30Cl2N2O5
Molecular Weight521.44 g/mol
Exact Mass520.15
IUPAC Name3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid
SMILESCC(C)Oc1cc(CCCOc2cc(CCC(=O)O)n(C)n2)cc(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H30Cl2N2O5/c1-17(2)35-22-12-18(11-19(13-22)16-34-24-8-6-20(27)14-23(24)28)5-4-10-33-25-15-21(30(3)29-25)7-9-26(31)32/h6,8,11-15,17H,4-5,7,9-10,16H2,1-3H3,(H,31,32)
InChIKeyQXTRKKCFVBFLGV-UHFFFAOYSA-N
XLogP6.12
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
CID 69314543
2-(2,4-dichlorophenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 99993692
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
CID 67631738
4-chloro-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618737
N'-[2-(2,4-dichlorophenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952085
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
3-pyridin-4-ylpropyl 2-(2,4-dichlorophenoxy)acetate
CID 169177885
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
4-[(2,4-dichlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884780
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid (CID 69318287) is 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid is CC(C)Oc1cc(CCCOc2cc(CCC(=O)O)n(C)n2)cc(COc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
The InChIKey is QXTRKKCFVBFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c1-17(2)35-22-12-18(11-19(13-22)16-34-24-8-6-20(27)14-23(24)28)5-4-10-33-25-15-21(30(3)29-25)7-9-26(31)32/h6,8,11-15,17H,4-5,7,9-10,16H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid?
3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid has a molecular weight of 521.44 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[(2,4-dichlorophenoxy)methyl]-5-propan-2-yloxyphenyl]propoxy]-1-methylpyrazol-5-yl]propanoic acid is sourced from PubChem (CID 69318287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).