[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate

C23H17NO8 — CID 19645428

IUPAC[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17NO8/c1-30-21-5-3-2-4-19(21)23(27)31-14-20(25)15-8-12-18(13-9-15)32-22(26)16-6-10-17(11-7-16)24(28)29/h2-13H,14H2,1H3
InChIKeyCIFGUACZYZEPDT-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.86
Rot. Bonds8

About [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 19645428) has the molecular formula C23H17NO8 and a molecular weight of 435.39 g/mol. Its IUPAC name is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
PubChem CID19645428
Molecular FormulaC23H17NO8
Molecular Weight435.39 g/mol
Exact Mass435.10
IUPAC Name[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17NO8/c1-30-21-5-3-2-4-19(21)23(27)31-14-20(25)15-8-12-18(13-9-15)32-22(26)16-6-10-17(11-7-16)24(28)29/h2-13H,14H2,1H3
InChIKeyCIFGUACZYZEPDT-UHFFFAOYSA-N
XLogP3.86
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990093
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate (CID 19645428) is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is CIFGUACZYZEPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO8/c1-30-21-5-3-2-4-19(21)23(27)31-14-20(25)15-8-12-18(13-9-15)32-22(26)16-6-10-17(11-7-16)24(28)29/h2-13H,14H2,1H3.
What are the key properties of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate?
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 435.39 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 19645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).