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

C23H22ClNO5 — CID 59159675

IUPAC3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(C)c([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C23H22ClNO5/c1-13-6-7-15(11-19(13)25(28)29)17-10-14(2)16(12-18(17)24)20-21(26)23(30-22(20)27)8-4-3-5-9-23/h6-7,10-12,26H,3-5,8-9H2,1-2H3
InChIKeyCWBBNQLVBIIVAA-UHFFFAOYSA-N
MW427.88 g/mol
LogP6.06
Rot. Bonds3

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

3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 59159675) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID59159675
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(C)c([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C23H22ClNO5/c1-13-6-7-15(11-19(13)25(28)29)17-10-14(2)16(12-18(17)24)20-21(26)23(30-22(20)27)8-4-3-5-9-23/h6-7,10-12,26H,3-5,8-9H2,1-2H3
InChIKeyCWBBNQLVBIIVAA-UHFFFAOYSA-N
XLogP6.06
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 56.06
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-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 59159675) is 3-[5-chloro-2-methyl-4-(4-methyl-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-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2ccc(C)c([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is CWBBNQLVBIIVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-13-6-7-15(11-19(13)25(28)29)17-10-14(2)16(12-18(17)24)20-21(26)23(30-22(20)27)8-4-3-5-9-23/h6-7,10-12,26H,3-5,8-9H2,1-2H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-2-methyl-4-(4-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 427.88 g/mol, XLogP of 6.06, 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-methyl-3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).