2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid

C22H17NO8 — CID 175092673

IUPAC2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(OC)c1-c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17NO8/c1-29-18-12-11-17(21(24)25)20(30-2)19(18)13-3-5-14(6-4-13)22(26)31-16-9-7-15(8-10-16)23(27)28/h3-12H,1-2H3,(H,24,25)
InChIKeyILCYITOGLYQTRW-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.20
Rot. Bonds7

About 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid

2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid (PubChem CID 175092673) has the molecular formula C22H17NO8 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid
PubChem CID175092673
Molecular FormulaC22H17NO8
Molecular Weight423.38 g/mol
Exact Mass423.10
IUPAC Name2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(OC)c1-c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17NO8/c1-29-18-12-11-17(21(24)25)20(30-2)19(18)13-3-5-14(6-4-13)22(26)31-16-9-7-15(8-10-16)23(27)28/h3-12H,1-2H3,(H,24,25)
InChIKeyILCYITOGLYQTRW-UHFFFAOYSA-N
XLogP4.20
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid?
The IUPAC name of 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid (CID 175092673) is 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid.
What is the SMILES notation for 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid?
The canonical SMILES for 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid is COc1ccc(C(=O)O)c(OC)c1-c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid?
The InChIKey is ILCYITOGLYQTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO8/c1-29-18-12-11-17(21(24)25)20(30-2)19(18)13-3-5-14(6-4-13)22(26)31-16-9-7-15(8-10-16)23(27)28/h3-12H,1-2H3,(H,24,25).
What are the key properties of 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid?
2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid has a molecular weight of 423.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid is sourced from PubChem (CID 175092673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).