(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]

C25H22N2O3 — CID 139040622

IUPAC(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]
SMILESCCCC[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NOC12c1ccccc1-c1ccccc12
InChIInChI=1S/C25H22N2O3/c1-2-3-10-23-24(17-13-15-18(16-14-17)27(28)29)26-30-25(23)21-11-6-4-8-19(21)20-9-5-7-12-22(20)25/h4-9,11-16,23H,2-3,10H2,1H3/t23-/m0/s1
InChIKeyYEUVFAOXDRVXLG-QHCPKHFHSA-N
MW398.46 g/mol
LogP6.06
Rot. Bonds5

About (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]

(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene] (PubChem CID 139040622) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene].

Molecular Properties

Compound Name(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]
PubChem CID139040622
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]
SMILESCCCC[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NOC12c1ccccc1-c1ccccc12
InChIInChI=1S/C25H22N2O3/c1-2-3-10-23-24(17-13-15-18(16-14-17)27(28)29)26-30-25(23)21-11-6-4-8-19(21)20-9-5-7-12-22(20)25/h4-9,11-16,23H,2-3,10H2,1H3/t23-/m0/s1
InChIKeyYEUVFAOXDRVXLG-QHCPKHFHSA-N
XLogP6.06
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 3427687
(3S,4'R)-7-chloro-3'-(4-nitrophenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73054744
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one
CID 102071404
4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 4315247
(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 11898404
5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
CID 135031959
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-butyltellanyl-4-nitrobenzene
CID 11709306
10-(4-nitrophenyl)spiro[acridine-9,9'-fluorene]
CID 143268859
butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
CID 143417707
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688

Frequently Asked Questions

What is the IUPAC name of (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]?
The IUPAC name of (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene] (CID 139040622) is (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene].
What is the SMILES notation for (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]?
The canonical SMILES for (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene] is CCCC[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NOC12c1ccccc1-c1ccccc12.
What is the InChIKey of (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]?
The InChIKey is YEUVFAOXDRVXLG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-3-10-23-24(17-13-15-18(16-14-17)27(28)29)26-30-25(23)21-11-6-4-8-19(21)20-9-5-7-12-22(20)25/h4-9,11-16,23H,2-3,10H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene]?
(4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene] has a molecular weight of 398.46 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butyl-3-(4-nitrophenyl)spiro[4H-1,2-oxazole-5,9'-fluorene] is sourced from PubChem (CID 139040622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).