3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C22H20ClNO5 — CID 54741299

IUPAC3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H20ClNO5/c1-13-10-17(14-6-5-7-15(11-14)24(27)28)18(23)12-16(13)19-20(25)22(29-21(19)26)8-3-2-4-9-22/h5-7,10-12,25H,2-4,8-9H2,1H3
InChIKeyKJBCZRWSJRNSAZ-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.75
Rot. Bonds3

About 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54741299) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54741299
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H20ClNO5/c1-13-10-17(14-6-5-7-15(11-14)24(27)28)18(23)12-16(13)19-20(25)22(29-21(19)26)8-3-2-4-9-22/h5-7,10-12,25H,2-4,8-9H2,1H3
InChIKeyKJBCZRWSJRNSAZ-UHFFFAOYSA-N
XLogP5.75
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.75
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-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 54741299) is 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2cccc([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is KJBCZRWSJRNSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13-10-17(14-6-5-7-15(11-14)24(27)28)18(23)12-16(13)19-20(25)22(29-21(19)26)8-3-2-4-9-22/h5-7,10-12,25H,2-4,8-9H2,1H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 413.86 g/mol, XLogP of 5.75, 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-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54741299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).