4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole

C28H36N2O2 — CID 155531278

IUPAC4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole
SMILESCCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C28H36N2O2/c1-6-7-8-12-15-27(2,3)21-16-23(31-19-20-13-10-9-11-14-20)25-24(17-21)32-28(4,5)22-18-29-30-26(22)25/h9-11,13-14,16-18H,6-8,12,15,19H2,1-5H3,(H,29,30)
InChIKeyKWYDNXITTWSHTQ-UHFFFAOYSA-N
MW432.61 g/mol
LogP7.53
Rot. Bonds9

About 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole

4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole (PubChem CID 155531278) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole.

Molecular Properties

Compound Name4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole
PubChem CID155531278
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole
SMILESCCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C28H36N2O2/c1-6-7-8-12-15-27(2,3)21-16-23(31-19-20-13-10-9-11-14-20)25-24(17-21)32-28(4,5)22-18-29-30-26(22)25/h9-11,13-14,16-18H,6-8,12,15,19H2,1-5H3,(H,29,30)
InChIKeyKWYDNXITTWSHTQ-UHFFFAOYSA-N
XLogP7.53
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole?
The IUPAC name of 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole (CID 155531278) is 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole.
What is the SMILES notation for 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole?
The canonical SMILES for 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole is CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn[nH]c1-2.
What is the InChIKey of 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole?
The InChIKey is KWYDNXITTWSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-6-7-8-12-15-27(2,3)21-16-23(31-19-20-13-10-9-11-14-20)25-24(17-21)32-28(4,5)22-18-29-30-26(22)25/h9-11,13-14,16-18H,6-8,12,15,19H2,1-5H3,(H,29,30).
What are the key properties of 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole?
4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole has a molecular weight of 432.61 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxy-1H-chromeno[3,4-d]pyrazole is sourced from PubChem (CID 155531278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).