2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol

C33H30F2N2O2 — CID 175111822

IUPAC2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(-c3c(O)ccc(O)c3-c3ccccc3F)c2F)c1
InChIInChI=1S/C33H30F2N2O2/c1-19(2)22-10-7-11-23(20(3)4)30(22)21-17-36-37(18-21)27-14-8-12-25(33(27)35)32-29(39)16-15-28(38)31(32)24-9-5-6-13-26(24)34/h5-20,38-39H,1-4H3
InChIKeyXNLOHGFQBFDBIB-UHFFFAOYSA-N
MW524.61 g/mol
LogP8.81
Rot. Bonds6

About 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol

2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol (PubChem CID 175111822) has the molecular formula C33H30F2N2O2 and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol
PubChem CID175111822
Molecular FormulaC33H30F2N2O2
Molecular Weight524.61 g/mol
Exact Mass524.23
IUPAC Name2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(-c3c(O)ccc(O)c3-c3ccccc3F)c2F)c1
InChIInChI=1S/C33H30F2N2O2/c1-19(2)22-10-7-11-23(20(3)4)30(22)21-17-36-37(18-21)27-14-8-12-25(33(27)35)32-29(39)16-15-28(38)31(32)24-9-5-6-13-26(24)34/h5-20,38-39H,1-4H3
InChIKeyXNLOHGFQBFDBIB-UHFFFAOYSA-N
XLogP8.81
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol?
The IUPAC name of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol (CID 175111822) is 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol.
What is the SMILES notation for 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol?
The canonical SMILES for 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(-c3c(O)ccc(O)c3-c3ccccc3F)c2F)c1.
What is the InChIKey of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol?
The InChIKey is XNLOHGFQBFDBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O2/c1-19(2)22-10-7-11-23(20(3)4)30(22)21-17-36-37(18-21)27-14-8-12-25(33(27)35)32-29(39)16-15-28(38)31(32)24-9-5-6-13-26(24)34/h5-20,38-39H,1-4H3.
What are the key properties of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol?
2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol has a molecular weight of 524.61 g/mol, XLogP of 8.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-2-fluorophenyl]-3-(2-fluorophenyl)benzene-1,4-diol is sourced from PubChem (CID 175111822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).