[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C20H15NO7 — CID 7228497

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO7/c1-11-6-7-12(8-16(11)21(26)27)18(23)10-28-20(25)15-9-17(22)13-4-2-3-5-14(13)19(15)24/h2-9,22,24H,10H2,1H3
InChIKeyVXCHRPFWPWTDNZ-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.51
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228497) has the molecular formula C20H15NO7 and a molecular weight of 381.34 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228497
Molecular FormulaC20H15NO7
Molecular Weight381.34 g/mol
Exact Mass381.08
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO7/c1-11-6-7-12(8-16(11)21(26)27)18(23)10-28-20(25)15-9-17(22)13-4-2-3-5-14(13)19(15)24/h2-9,22,24H,10H2,1H3
InChIKeyVXCHRPFWPWTDNZ-UHFFFAOYSA-N
XLogP3.51
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399343
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752579
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228497) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is VXCHRPFWPWTDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7/c1-11-6-7-12(8-16(11)21(26)27)18(23)10-28-20(25)15-9-17(22)13-4-2-3-5-14(13)19(15)24/h2-9,22,24H,10H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).