3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one

C30H31NO6 — CID 141484113

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H31NO6/c1-29(2,3)21-15-18(16-22(27(21)33)30(4,5)6)24(17-11-13-19(14-12-17)31(35)36)25-26(32)20-9-7-8-10-23(20)37-28(25)34/h7-16,24,32-33H,1-6H3
InChIKeyRUQZXVBAYBMJJE-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.89
Rot. Bonds4

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one

3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 141484113) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
PubChem CID141484113
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H31NO6/c1-29(2,3)21-15-18(16-22(27(21)33)30(4,5)6)24(17-11-13-19(14-12-17)31(35)36)25-26(32)20-9-7-8-10-23(20)37-28(25)34/h7-16,24,32-33H,1-6H3
InChIKeyRUQZXVBAYBMJJE-UHFFFAOYSA-N
XLogP6.89
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
CID 141484105
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
CID 90195954
3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
CID 54747194
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
CID 54675815
4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
CID 54702817
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
CID 54704968
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one (CID 141484113) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one is CC(C)(C)c1cc(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is RUQZXVBAYBMJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-29(2,3)21-15-18(16-22(27(21)33)30(4,5)6)24(17-11-13-19(14-12-17)31(35)36)25-26(32)20-9-7-8-10-23(20)37-28(25)34/h7-16,24,32-33H,1-6H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 501.58 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 141484113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).