propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate

C20H18N4O7 — CID 4264638

IUPACpropan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H18N4O7/c1-12(2)31-18(25)11-30-17-8-7-14(24(28)29)9-13(17)10-21-23-19(26)15-5-3-4-6-16(15)22-20(23)27/h3-10,12H,11H2,1-2H3,(H,22,27)
InChIKeyBHWDROAYMXMBKL-UHFFFAOYSA-N
MW426.39 g/mol
LogP1.81
Rot. Bonds7

About propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate

propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate (PubChem CID 4264638) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
PubChem CID4264638
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Namepropan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H18N4O7/c1-12(2)31-18(25)11-30-17-8-7-14(24(28)29)9-13(17)10-21-23-19(26)15-5-3-4-6-16(15)22-20(23)27/h3-10,12H,11H2,1-2H3,(H,22,27)
InChIKeyBHWDROAYMXMBKL-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

ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4568883
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4280713
propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126285697
propan-2-yl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126315145
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3880336
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate (CID 4264638) is propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate is CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
The InChIKey is BHWDROAYMXMBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-12(2)31-18(25)11-30-17-8-7-14(24(28)29)9-13(17)10-21-23-19(26)15-5-3-4-6-16(15)22-20(23)27/h3-10,12H,11H2,1-2H3,(H,22,27).
What are the key properties of propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?
propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate 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 propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate is sourced from PubChem (CID 4264638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).