(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate

C23H20N2O9 — CID 162354063

IUPAC(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
SMILESCOc1cc(OC)c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H20N2O9/c1-31-19-11-20(32-2)22(23(26)34-14-16-5-9-18(10-6-16)25(29)30)21(12-19)33-13-15-3-7-17(8-4-15)24(27)28/h3-12H,13-14H2,1-2H3
InChIKeyYHQYBFUHYMBBLR-UHFFFAOYSA-N
MW468.42 g/mol
LogP4.46
Rot. Bonds10

About (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate

(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate (PubChem CID 162354063) has the molecular formula C23H20N2O9 and a molecular weight of 468.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
PubChem CID162354063
Molecular FormulaC23H20N2O9
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Name(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
SMILESCOc1cc(OC)c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H20N2O9/c1-31-19-11-20(32-2)22(23(26)34-14-16-5-9-18(10-6-16)25(29)30)21(12-19)33-13-15-3-7-17(8-4-15)24(27)28/h3-12H,13-14H2,1-2H3
InChIKeyYHQYBFUHYMBBLR-UHFFFAOYSA-N
XLogP4.46
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
(3-chlorophenyl)methyl 2-[(3-chlorophenyl)methoxy]-4,6-dimethoxybenzoate
CID 162354080
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
7-methoxy-8-[(4-nitrophenyl)methoxy]naphthalen-2-ol
CID 71568732
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
2,4-dimethoxy-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6071759

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate (CID 162354063) is (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate is COc1cc(OC)c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate?
The InChIKey is YHQYBFUHYMBBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O9/c1-31-19-11-20(32-2)22(23(26)34-14-16-5-9-18(10-6-16)25(29)30)21(12-19)33-13-15-3-7-17(8-4-15)24(27)28/h3-12H,13-14H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate?
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate has a molecular weight of 468.42 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 162354063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).