1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate

C30H35FN2O7 — CID 59797111

IUPAC1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCOC1CCCCO1
InChIInChI=1S/C30H35FN2O7/c1-5-36-28(34)22-14-16-24-26(27(22)39-19-18-38-25-8-6-7-17-37-25)23(15-11-20-9-12-21(31)13-10-20)32-33(24)29(35)40-30(2,3)4/h9-16,25H,5-8,17-19H2,1-4H3/b15-11+
InChIKeyWFFIRLFUXHWJSW-RVDMUPIBSA-N
MW554.62 g/mol
LogP6.23
Rot. Bonds9

About 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate

1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate (PubChem CID 59797111) has the molecular formula C30H35FN2O7 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate
PubChem CID59797111
Molecular FormulaC30H35FN2O7
Molecular Weight554.62 g/mol
Exact Mass554.24
IUPAC Name1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCOC1CCCCO1
InChIInChI=1S/C30H35FN2O7/c1-5-36-28(34)22-14-16-24-26(27(22)39-19-18-38-25-8-6-7-17-37-25)23(15-11-20-9-12-21(31)13-10-20)32-33(24)29(35)40-30(2,3)4/h9-16,25H,5-8,17-19H2,1-4H3/b15-11+
InChIKeyWFFIRLFUXHWJSW-RVDMUPIBSA-N
XLogP6.23
TPSA98.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate (CID 59797111) is 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate is CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCOC1CCCCO1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate?
The InChIKey is WFFIRLFUXHWJSW-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H35FN2O7/c1-5-36-28(34)22-14-16-24-26(27(22)39-19-18-38-25-8-6-7-17-37-25)23(15-11-20-9-12-21(31)13-10-20)32-33(24)29(35)40-30(2,3)4/h9-16,25H,5-8,17-19H2,1-4H3/b15-11+.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate has a molecular weight of 554.62 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate is sourced from PubChem (CID 59797111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).