ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate

C34H35NO5 — CID 11591923

IUPACditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCc1cccc(C)c1/N=C1\OC2(C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C)c1ccccc1-c1ccccc12
InChIInChI=1S/C34H35NO5/c1-20-14-13-15-21(2)28(20)35-29-26(30(36)39-32(3,4)5)27(31(37)40-33(6,7)8)34(38-29)24-18-11-9-16-22(24)23-17-10-12-19-25(23)34/h9-19H,1-8H3/b35-29-
InChIKeyZEQLLYXIARWXIL-MJPNWULPSA-N
MW537.66 g/mol
LogP7.27
Rot. Bonds3

About ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate

ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (PubChem CID 11591923) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
PubChem CID11591923
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Nameditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCc1cccc(C)c1/N=C1\OC2(C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C)c1ccccc1-c1ccccc12
InChIInChI=1S/C34H35NO5/c1-20-14-13-15-21(2)28(20)35-29-26(30(36)39-32(3,4)5)27(31(37)40-33(6,7)8)34(38-29)24-18-11-9-16-22(24)23-17-10-12-19-25(23)34/h9-19H,1-8H3/b35-29-
InChIKeyZEQLLYXIARWXIL-MJPNWULPSA-N
XLogP7.27
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (CID 11591923) is ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is Cc1cccc(C)c1/N=C1\OC2(C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C)c1ccccc1-c1ccccc12.
What is the InChIKey of ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The InChIKey is ZEQLLYXIARWXIL-MJPNWULPSA-N. The full InChI is InChI=1S/C34H35NO5/c1-20-14-13-15-21(2)28(20)35-29-26(30(36)39-32(3,4)5)27(31(37)40-33(6,7)8)34(38-29)24-18-11-9-16-22(24)23-17-10-12-19-25(23)34/h9-19H,1-8H3/b35-29-.
What are the key properties of ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate has a molecular weight of 537.66 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11591923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).