methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate

C25H25N3O7 — CID 67066448

IUPACmethyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C=Cc1cc(-n2ccc(=O)[nH]c2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C25H25N3O7/c1-25(2,3)20-14-18(27-11-10-21(29)26-24(27)31)12-16(22(20)34-4)7-6-15-8-9-17(28(32)33)13-19(15)23(30)35-5/h6-14H,1-5H3,(H,26,29,31)
InChIKeyBURXHSIPTOGTEU-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate

methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate (PubChem CID 67066448) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate
PubChem CID67066448
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Namemethyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C=Cc1cc(-n2ccc(=O)[nH]c2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C25H25N3O7/c1-25(2,3)20-14-18(27-11-10-21(29)26-24(27)31)12-16(22(20)34-4)7-6-15-8-9-17(28(32)33)13-19(15)23(30)35-5/h6-14H,1-5H3,(H,26,29,31)
InChIKeyBURXHSIPTOGTEU-UHFFFAOYSA-N
XLogP3.70
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate (CID 67066448) is methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C=Cc1cc(-n2ccc(=O)[nH]c2=O)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate?
The InChIKey is BURXHSIPTOGTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-25(2,3)20-14-18(27-11-10-21(29)26-24(27)31)12-16(22(20)34-4)7-6-15-8-9-17(28(32)33)13-19(15)23(30)35-5/h6-14H,1-5H3,(H,26,29,31).
What are the key properties of methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate?
methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate has a molecular weight of 479.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate is sourced from PubChem (CID 67066448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).