4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate

C27H23NO11 — CID 161044982

IUPAC4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15NO7.C9H8O4/c1-25-18(22)14-6-4-13(5-7-14)16(20)10-17(21)26-11-12-2-8-15(9-3-12)19(23)24;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-9H,10-11H2,1H3;2-5H,1H3,(H,10,11)
InChIKeyUBJQQBZYNWMUNQ-UHFFFAOYSA-N
MW537.48 g/mol
LogP3.87
Rot. Bonds9

About 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate

4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate (PubChem CID 161044982) has the molecular formula C27H23NO11 and a molecular weight of 537.48 g/mol. Its IUPAC name is 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate.

Molecular Properties

Compound Name4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
PubChem CID161044982
Molecular FormulaC27H23NO11
Molecular Weight537.48 g/mol
Exact Mass537.13
IUPAC Name4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15NO7.C9H8O4/c1-25-18(22)14-6-4-13(5-7-14)16(20)10-17(21)26-11-12-2-8-15(9-3-12)19(23)24;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-9H,10-11H2,1H3;2-5H,1H3,(H,10,11)
InChIKeyUBJQQBZYNWMUNQ-UHFFFAOYSA-N
XLogP3.87
TPSA176.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate?
The IUPAC name of 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate (CID 161044982) is 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate.
What is the SMILES notation for 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate?
The canonical SMILES for 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate is COC(=O)c1ccc(C(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate?
The InChIKey is UBJQQBZYNWMUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7.C9H8O4/c1-25-18(22)14-6-4-13(5-7-14)16(20)10-17(21)26-11-12-2-8-15(9-3-12)19(23)24;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-9H,10-11H2,1H3;2-5H,1H3,(H,10,11).
What are the key properties of 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate?
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate has a molecular weight of 537.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate is sourced from PubChem (CID 161044982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).