methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate

C25H21NO11 — CID 11060294

IUPACmethyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cc(C(=O)OC)cc(Oc3ccc(C(=O)OC)cc3[N+](=O)[O-])c2OC)cc1
InChIInChI=1S/C25H21NO11/c1-32-22-20(36-17-8-5-14(6-9-17)23(27)33-2)12-16(25(29)35-4)13-21(22)37-19-10-7-15(24(28)34-3)11-18(19)26(30)31/h5-13H,1-4H3
InChIKeyGPRGDDYCYACXBU-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.55
Rot. Bonds9

About methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate

methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate (PubChem CID 11060294) has the molecular formula C25H21NO11 and a molecular weight of 511.44 g/mol. Its IUPAC name is methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
PubChem CID11060294
Molecular FormulaC25H21NO11
Molecular Weight511.44 g/mol
Exact Mass511.11
IUPAC Namemethyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cc(C(=O)OC)cc(Oc3ccc(C(=O)OC)cc3[N+](=O)[O-])c2OC)cc1
InChIInChI=1S/C25H21NO11/c1-32-22-20(36-17-8-5-14(6-9-17)23(27)33-2)12-16(25(29)35-4)13-21(22)37-19-10-7-15(24(28)34-3)11-18(19)26(30)31/h5-13H,1-4H3
InChIKeyGPRGDDYCYACXBU-UHFFFAOYSA-N
XLogP4.55
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate?
The IUPAC name of methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate (CID 11060294) is methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate.
What is the SMILES notation for methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate?
The canonical SMILES for methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate is COC(=O)c1ccc(Oc2cc(C(=O)OC)cc(Oc3ccc(C(=O)OC)cc3[N+](=O)[O-])c2OC)cc1.
What is the InChIKey of methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate?
The InChIKey is GPRGDDYCYACXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO11/c1-32-22-20(36-17-8-5-14(6-9-17)23(27)33-2)12-16(25(29)35-4)13-21(22)37-19-10-7-15(24(28)34-3)11-18(19)26(30)31/h5-13H,1-4H3.
What are the key properties of methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate?
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate has a molecular weight of 511.44 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate is sourced from PubChem (CID 11060294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).