ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

C20H18N4O7 — CID 3434324

IUPACethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O7/c1-3-30-19(26)12(2)31-17-13(7-6-10-16(17)24(28)29)11-21-23-18(25)14-8-4-5-9-15(14)22-20(23)27/h4-12H,3H2,1-2H3,(H,22,27)
InChIKeyGYUNORZYRHORBU-UHFFFAOYSA-N
MW426.39 g/mol
LogP1.81
Rot. Bonds7

About ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 3434324) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
PubChem CID3434324
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Nameethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O7/c1-3-30-19(26)12(2)31-17-13(7-6-10-16(17)24(28)29)11-21-23-18(25)14-8-4-5-9-15(14)22-20(23)27/h4-12H,3H2,1-2H3,(H,22,27)
InChIKeyGYUNORZYRHORBU-UHFFFAOYSA-N
XLogP1.81
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3880336
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126361531
methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302
ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126358175
3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3621193
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 4032250
ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126313828
ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126333822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (CID 3434324) is ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is CCOC(=O)C(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
The InChIKey is GYUNORZYRHORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-3-30-19(26)12(2)31-17-13(7-6-10-16(17)24(28)29)11-21-23-18(25)14-8-4-5-9-15(14)22-20(23)27/h4-12H,3H2,1-2H3,(H,22,27).
What are the key properties of ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 426.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 3434324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).