2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid

C25H28Cl2N2O5 — CID 11555240

IUPAC2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OCCCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H28Cl2N2O5/c1-16(2)34-23-14-20(29(28-23)15-18-9-10-19(26)13-21(18)27)7-5-11-33-25-17(12-24(30)31)6-4-8-22(25)32-3/h4,6,8-10,13-14,16H,5,7,11-12,15H2,1-3H3,(H,30,31)
InChIKeyKEUHGGAIQSDJNM-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.67
Rot. Bonds12

About 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid

2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid (PubChem CID 11555240) has the molecular formula C25H28Cl2N2O5 and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid
PubChem CID11555240
Molecular FormulaC25H28Cl2N2O5
Molecular Weight507.41 g/mol
Exact Mass506.14
IUPAC Name2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cccc(CC(=O)O)c1OCCCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H28Cl2N2O5/c1-16(2)34-23-14-20(29(28-23)15-18-9-10-19(26)13-21(18)27)7-5-11-33-25-17(12-24(30)31)6-4-8-22(25)32-3/h4,6,8-10,13-14,16H,5,7,11-12,15H2,1-3H3,(H,30,31)
InChIKeyKEUHGGAIQSDJNM-UHFFFAOYSA-N
XLogP5.67
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid (CID 11555240) is 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid is COc1cccc(CC(=O)O)c1OCCCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is KEUHGGAIQSDJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O5/c1-16(2)34-23-14-20(29(28-23)15-18-9-10-19(26)13-21(18)27)7-5-11-33-25-17(12-24(30)31)6-4-8-22(25)32-3/h4,6,8-10,13-14,16H,5,7,11-12,15H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid?
2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 507.41 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 11555240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).