3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol

C26H40N2O3 — CID 155516728

IUPAC3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol
SMILESCCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIInChI=1S/C26H40N2O3/c1-7-9-10-11-13-25(3,4)19-16-21(30-15-12-14-29)23-22(17-19)31-26(5,6)20-18-27-28(8-2)24(20)23/h16-18,29H,7-15H2,1-6H3
InChIKeyUWHSMHXDTKNGQZ-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.21
Rot. Bonds11

About 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol

3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol (PubChem CID 155516728) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol
PubChem CID155516728
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol
SMILESCCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIInChI=1S/C26H40N2O3/c1-7-9-10-11-13-25(3,4)19-16-21(30-15-12-14-29)23-22(17-19)31-26(5,6)20-18-27-28(8-2)24(20)23/h16-18,29H,7-15H2,1-6H3
InChIKeyUWHSMHXDTKNGQZ-UHFFFAOYSA-N
XLogP6.21
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol?
The IUPAC name of 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol (CID 155516728) is 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol is CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(CC)c1-2.
What is the InChIKey of 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol?
The InChIKey is UWHSMHXDTKNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-7-9-10-11-13-25(3,4)19-16-21(30-15-12-14-29)23-22(17-19)31-26(5,6)20-18-27-28(8-2)24(20)23/h16-18,29H,7-15H2,1-6H3.
What are the key properties of 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol?
3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol has a molecular weight of 428.62 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-yl]oxypropan-1-ol is sourced from PubChem (CID 155516728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).