[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate

C25H19NO6 — CID 20999475

IUPAC[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
SMILESCc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H19NO6/c1-14-4-6-17(7-5-14)23-24(22(27)20-12-15(2)16(3)13-21(20)31-23)32-25(28)18-8-10-19(11-9-18)26(29)30/h4-13H,1-3H3
InChIKeyGRPMQQZJQMYHSZ-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.51
Rot. Bonds4

About [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate

[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate (PubChem CID 20999475) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
PubChem CID20999475
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
SMILESCc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H19NO6/c1-14-4-6-17(7-5-14)23-24(22(27)20-12-15(2)16(3)13-21(20)31-23)32-25(28)18-8-10-19(11-9-18)26(29)30/h4-13H,1-3H3
InChIKeyGRPMQQZJQMYHSZ-UHFFFAOYSA-N
XLogP5.51
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
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

[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20999477
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
6-chloro-2-(4-methylphenyl)-3-[2-(4-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21000303
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
ethyl (2R)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7732374
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7732418

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate?
The IUPAC name of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate (CID 20999475) is [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate?
The canonical SMILES for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate is Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate?
The InChIKey is GRPMQQZJQMYHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c1-14-4-6-17(7-5-14)23-24(22(27)20-12-15(2)16(3)13-21(20)31-23)32-25(28)18-8-10-19(11-9-18)26(29)30/h4-13H,1-3H3.
What are the key properties of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate?
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate has a molecular weight of 429.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 20999475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).