3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid

C28H26Cl2N2O3S — CID 67528814

IUPAC3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
SMILESCC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(C(C)Sc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H26Cl2N2O3S/c1-17(2)23-15-31-32(27-24(29)8-5-9-25(27)30)26(23)16-35-21-12-10-19(11-13-21)18(3)36-22-7-4-6-20(14-22)28(33)34/h4-15,17-18H,16H2,1-3H3,(H,33,34)
InChIKeyDRKMRQFQTDFZEH-UHFFFAOYSA-N
MW541.50 g/mol
LogP8.43
Rot. Bonds9

About 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid

3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid (PubChem CID 67528814) has the molecular formula C28H26Cl2N2O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
PubChem CID67528814
Molecular FormulaC28H26Cl2N2O3S
Molecular Weight541.50 g/mol
Exact Mass540.10
IUPAC Name3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
SMILESCC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(C(C)Sc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H26Cl2N2O3S/c1-17(2)23-15-31-32(27-24(29)8-5-9-25(27)30)26(23)16-35-21-12-10-19(11-13-21)18(3)36-22-7-4-6-20(14-22)28(33)34/h4-15,17-18H,16H2,1-3H3,(H,33,34)
InChIKeyDRKMRQFQTDFZEH-UHFFFAOYSA-N
XLogP8.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
The IUPAC name of 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid (CID 67528814) is 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
The canonical SMILES for 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid is CC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(C(C)Sc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
The InChIKey is DRKMRQFQTDFZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O3S/c1-17(2)23-15-31-32(27-24(29)8-5-9-25(27)30)26(23)16-35-21-12-10-19(11-13-21)18(3)36-22-7-4-6-20(14-22)28(33)34/h4-15,17-18H,16H2,1-3H3,(H,33,34).
What are the key properties of 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid?
3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid has a molecular weight of 541.50 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid is sourced from PubChem (CID 67528814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).