3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one

C25H24ClNO5 — CID 59159661

IUPAC3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1C1=C(O)C2(CCC3CCCC3C2)OC1=O
InChIInChI=1S/C25H24ClNO5/c1-14-11-20(16-5-7-18(8-6-16)27(30)31)21(26)12-19(14)22-23(28)25(32-24(22)29)10-9-15-3-2-4-17(15)13-25/h5-8,11-12,15,17,28H,2-4,9-10,13H2,1H3
InChIKeyHFZBEJGCFDQGER-UHFFFAOYSA-N
MW453.92 g/mol
LogP6.39
Rot. Bonds3

About 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one

3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one (PubChem CID 59159661) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one.

Molecular Properties

Compound Name3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
PubChem CID59159661
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1C1=C(O)C2(CCC3CCCC3C2)OC1=O
InChIInChI=1S/C25H24ClNO5/c1-14-11-20(16-5-7-18(8-6-16)27(30)31)21(26)12-19(14)22-23(28)25(32-24(22)29)10-9-15-3-2-4-17(15)13-25/h5-8,11-12,15,17,28H,2-4,9-10,13H2,1H3
InChIKeyHFZBEJGCFDQGER-UHFFFAOYSA-N
XLogP6.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one?
The IUPAC name of 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one (CID 59159661) is 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one.
What is the SMILES notation for 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one?
The canonical SMILES for 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one is Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1C1=C(O)C2(CCC3CCCC3C2)OC1=O.
What is the InChIKey of 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one?
The InChIKey is HFZBEJGCFDQGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-14-11-20(16-5-7-18(8-6-16)27(30)31)21(26)12-19(14)22-23(28)25(32-24(22)29)10-9-15-3-2-4-17(15)13-25/h5-8,11-12,15,17,28H,2-4,9-10,13H2,1H3.
What are the key properties of 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one?
3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one has a molecular weight of 453.92 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[5-chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one is sourced from PubChem (CID 59159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).