2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole

C30H40N2O2 — CID 155511536

IUPAC2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole
SMILESCCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIInChI=1S/C30H40N2O2/c1-7-9-10-14-17-29(3,4)23-18-25(33-21-22-15-12-11-13-16-22)27-26(19-23)34-30(5,6)24-20-32(8-2)31-28(24)27/h11-13,15-16,18-20H,7-10,14,17,21H2,1-6H3
InChIKeyXDRYHTCHTSRDDN-UHFFFAOYSA-N
MW460.66 g/mol
LogP8.02
Rot. Bonds10

About 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole

2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole (PubChem CID 155511536) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole.

Molecular Properties

Compound Name2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole
PubChem CID155511536
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole
SMILESCCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIInChI=1S/C30H40N2O2/c1-7-9-10-14-17-29(3,4)23-18-25(33-21-22-15-12-11-13-16-22)27-26(19-23)34-30(5,6)24-20-32(8-2)31-28(24)27/h11-13,15-16,18-20H,7-10,14,17,21H2,1-6H3
InChIKeyXDRYHTCHTSRDDN-UHFFFAOYSA-N
XLogP8.02
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole?
The IUPAC name of 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole (CID 155511536) is 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole.
What is the SMILES notation for 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole?
The canonical SMILES for 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole is CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(CC)nc1-2.
What is the InChIKey of 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole?
The InChIKey is XDRYHTCHTSRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-7-9-10-14-17-29(3,4)23-18-25(33-21-22-15-12-11-13-16-22)27-26(19-23)34-30(5,6)24-20-32(8-2)31-28(24)27/h11-13,15-16,18-20H,7-10,14,17,21H2,1-6H3.
What are the key properties of 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole?
2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole has a molecular weight of 460.66 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-dimethyl-7-(2-methyloctan-2-yl)-9-phenylmethoxychromeno[4,3-c]pyrazole is sourced from PubChem (CID 155511536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).