7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C26H28N2O6 — CID 17065097

IUPAC7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H28N2O6/c1-26(2,3)17-7-5-14(6-8-17)15-9-19-24(21(29)11-15)18(13-23(30)27-19)16-10-20(28(32)33)25(31)22(12-16)34-4/h5-8,10,12,15,18,31H,9,11,13H2,1-4H3,(H,27,30)
InChIKeyNTCKKMWTRXCPIW-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.61
Rot. Bonds4

About 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17065097) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17065097
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H28N2O6/c1-26(2,3)17-7-5-14(6-8-17)15-9-19-24(21(29)11-15)18(13-23(30)27-19)16-10-20(28(32)33)25(31)22(12-16)34-4/h5-8,10,12,15,18,31H,9,11,13H2,1-4H3,(H,27,30)
InChIKeyNTCKKMWTRXCPIW-UHFFFAOYSA-N
XLogP4.61
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28789943
7-(4-tert-butylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499297
(4S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28689437
(4R,7R)-7-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28700874
7-(4-tert-butylphenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063236
4-(4-tert-butylphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062545
(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264481
(4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645189
4-(4-hydroxy-3-methoxyphenyl)-7-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6499218
4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060687
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17065097) is 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1cc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is NTCKKMWTRXCPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-26(2,3)17-7-5-14(6-8-17)15-9-19-24(21(29)11-15)18(13-23(30)27-19)16-10-20(28(32)33)25(31)22(12-16)34-4/h5-8,10,12,15,18,31H,9,11,13H2,1-4H3,(H,27,30).
What are the key properties of 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 464.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).