1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate

C25H21NO9 — CID 56611282

IUPAC1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate
SMILESCOc1ccc(COC(=O)C(OC=O)(C(=O)OCc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C25H21NO9/c1-32-22-13-9-19(10-14-22)16-34-24(29)25(35-17-27,20-5-3-2-4-6-20)23(28)33-15-18-7-11-21(12-8-18)26(30)31/h2-14,17H,15-16H2,1H3
InChIKeyONBIHKSCIXGHLS-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.46
Rot. Bonds11

About 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate

1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate (PubChem CID 56611282) has the molecular formula C25H21NO9 and a molecular weight of 479.44 g/mol. Its IUPAC name is 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate.

Molecular Properties

Compound Name1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate
PubChem CID56611282
Molecular FormulaC25H21NO9
Molecular Weight479.44 g/mol
Exact Mass479.12
IUPAC Name1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate
SMILESCOc1ccc(COC(=O)C(OC=O)(C(=O)OCc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C25H21NO9/c1-32-22-13-9-19(10-14-22)16-34-24(29)25(35-17-27,20-5-3-2-4-6-20)23(28)33-15-18-7-11-21(12-8-18)26(30)31/h2-14,17H,15-16H2,1H3
InChIKeyONBIHKSCIXGHLS-UHFFFAOYSA-N
XLogP3.46
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

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Related Compounds

(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate?
The IUPAC name of 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate (CID 56611282) is 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate.
What is the SMILES notation for 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate?
The canonical SMILES for 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate is COc1ccc(COC(=O)C(OC=O)(C(=O)OCc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate?
The InChIKey is ONBIHKSCIXGHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO9/c1-32-22-13-9-19(10-14-22)16-34-24(29)25(35-17-27,20-5-3-2-4-6-20)23(28)33-15-18-7-11-21(12-8-18)26(30)31/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate?
1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate has a molecular weight of 479.44 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-methoxyphenyl)methyl] 3-O-[(4-nitrophenyl)methyl] 2-formyloxy-2-phenylpropanedioate is sourced from PubChem (CID 56611282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).