[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate

C22H14ClNO7 — CID 19645392

IUPAC[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H14ClNO7/c23-17-7-1-15(2-8-17)21(26)30-13-20(25)14-5-11-19(12-6-14)31-22(27)16-3-9-18(10-4-16)24(28)29/h1-12H,13H2
InChIKeyQRAQREVDUWQHLA-UHFFFAOYSA-N
MW439.81 g/mol
LogP4.51
Rot. Bonds7

About [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate

[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate (PubChem CID 19645392) has the molecular formula C22H14ClNO7 and a molecular weight of 439.81 g/mol. Its IUPAC name is [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
PubChem CID19645392
Molecular FormulaC22H14ClNO7
Molecular Weight439.81 g/mol
Exact Mass439.05
IUPAC Name[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H14ClNO7/c23-17-7-1-15(2-8-17)21(26)30-13-20(25)14-5-11-19(12-6-14)31-22(27)16-3-9-18(10-4-16)24(28)29/h1-12H,13H2
InChIKeyQRAQREVDUWQHLA-UHFFFAOYSA-N
XLogP4.51
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[2-(4-chlorophenyl)-2-oxoethyl] 6-(4-chlorobenzoyl)oxynaphthalene-2-carboxylate
CID 587367
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate (CID 19645392) is [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate?
The InChIKey is QRAQREVDUWQHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO7/c23-17-7-1-15(2-8-17)21(26)30-13-20(25)14-5-11-19(12-6-14)31-22(27)16-3-9-18(10-4-16)24(28)29/h1-12H,13H2.
What are the key properties of [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate?
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate has a molecular weight of 439.81 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 19645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).