benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C34H38N2O4 — CID 90484932

IUPACbenzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCc1c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(=O)n(C)n1-c1ccccc1.c1ccccc1
InChIInChI=1S/C28H32N2O4.C6H6/c1-16-22(26(33)29(6)30(16)17-10-8-7-9-11-17)25-23-18(31)12-27(2,3)14-20(23)34-21-15-28(4,5)13-19(32)24(21)25;1-2-4-6-5-3-1/h7-11,25H,12-15H2,1-6H3;1-6H
InChIKeyPGHADAJZTWYUNF-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.57
Rot. Bonds2

About benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 90484932) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Namebenzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID90484932
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Namebenzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCc1c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(=O)n(C)n1-c1ccccc1.c1ccccc1
InChIInChI=1S/C28H32N2O4.C6H6/c1-16-22(26(33)29(6)30(16)17-10-8-7-9-11-17)25-23-18(31)12-27(2,3)14-20(23)34-21-15-28(4,5)13-19(32)24(21)25;1-2-4-6-5-3-1/h7-11,25H,12-15H2,1-6H3;1-6H
InChIKeyPGHADAJZTWYUNF-UHFFFAOYSA-N
XLogP6.57
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzene;9-(1,3-dimethyl-5-oxo-2-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 benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 90484932) is benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is Cc1c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(=O)n(C)n1-c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is PGHADAJZTWYUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4.C6H6/c1-16-22(26(33)29(6)30(16)17-10-8-7-9-11-17)25-23-18(31)12-27(2,3)14-20(23)34-21-15-28(4,5)13-19(32)24(21)25;1-2-4-6-5-3-1/h7-11,25H,12-15H2,1-6H3;1-6H.
What are the key properties of benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 538.69 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 90484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).