(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate

C18H18N2O10 — CID 55467373

IUPAC(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O10/c1-26-6-7-29-17-10-13(19(22)23)12(9-16(17)28-3)18(21)30-15-5-4-11(27-2)8-14(15)20(24)25/h4-5,8-10H,6-7H2,1-3H3
InChIKeyXSZVXQYNSLSERY-UHFFFAOYSA-N
MW422.35 g/mol
LogP2.76
Rot. Bonds10

About (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate

(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate (PubChem CID 55467373) has the molecular formula C18H18N2O10 and a molecular weight of 422.35 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
PubChem CID55467373
Molecular FormulaC18H18N2O10
Molecular Weight422.35 g/mol
Exact Mass422.10
IUPAC Name(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O10/c1-26-6-7-29-17-10-13(19(22)23)12(9-16(17)28-3)18(21)30-15-5-4-11(27-2)8-14(15)20(24)25/h4-5,8-10H,6-7H2,1-3H3
InChIKeyXSZVXQYNSLSERY-UHFFFAOYSA-N
XLogP2.76
TPSA149.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
CID 175533317

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate (CID 55467373) is (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate is COCCOc1cc([N+](=O)[O-])c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate?
The InChIKey is XSZVXQYNSLSERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O10/c1-26-6-7-29-17-10-13(19(22)23)12(9-16(17)28-3)18(21)30-15-5-4-11(27-2)8-14(15)20(24)25/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate?
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate has a molecular weight of 422.35 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate is sourced from PubChem (CID 55467373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).