methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

C27H22ClN3O4 — CID 3601684

IUPACmethyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C27H22ClN3O4/c1-34-24(32)15-26(25(33)35-2)16-30(17-29)31(19-13-11-18(28)12-14-19)27(26)22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-14H,15-16H2,1-2H3
InChIKeyMELXVKLJUAWSEL-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.50
Rot. Bonds4

About methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate (PubChem CID 3601684) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
PubChem CID3601684
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Namemethyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C27H22ClN3O4/c1-34-24(32)15-26(25(33)35-2)16-30(17-29)31(19-13-11-18(28)12-14-19)27(26)22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-14H,15-16H2,1-2H3
InChIKeyMELXVKLJUAWSEL-UHFFFAOYSA-N
XLogP4.50
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
The IUPAC name of methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate (CID 3601684) is methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate.
What is the SMILES notation for methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
The canonical SMILES for methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate is COC(=O)CC1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12.
What is the InChIKey of methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
The InChIKey is MELXVKLJUAWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-34-24(32)15-26(25(33)35-2)16-30(17-29)31(19-13-11-18(28)12-14-19)27(26)22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate has a molecular weight of 487.94 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate is sourced from PubChem (CID 3601684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).