9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C33H32Cl2N2O3 — CID 3118215

IUPAC9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C33H32Cl2N2O3/c1-32(2)13-24(38)29-26(15-32)40-27-16-33(3,4)14-25(39)30(27)28(29)22-18-37(17-20-10-11-21(34)12-23(20)35)36-31(22)19-8-6-5-7-9-19/h5-12,18,28H,13-17H2,1-4H3
InChIKeyXBJMBOFTFMZTME-UHFFFAOYSA-N
MW575.54 g/mol
LogP8.31
Rot. Bonds4

About 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 3118215) has the molecular formula C33H32Cl2N2O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID3118215
Molecular FormulaC33H32Cl2N2O3
Molecular Weight575.54 g/mol
Exact Mass574.18
IUPAC Name9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C33H32Cl2N2O3/c1-32(2)13-24(38)29-26(15-32)40-27-16-33(3,4)14-25(39)30(27)28(29)22-18-37(17-20-10-11-21(34)12-23(20)35)36-31(22)19-8-6-5-7-9-19/h5-12,18,28H,13-17H2,1-4H3
InChIKeyXBJMBOFTFMZTME-UHFFFAOYSA-N
XLogP8.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 3118215) is 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is XBJMBOFTFMZTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N2O3/c1-32(2)13-24(38)29-26(15-32)40-27-16-33(3,4)14-25(39)30(27)28(29)22-18-37(17-20-10-11-21(34)12-23(20)35)36-31(22)19-8-6-5-7-9-19/h5-12,18,28H,13-17H2,1-4H3.
What are the key properties of 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 575.54 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 3118215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).