3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

C23H15ClN4O7 — CID 3330770

IUPAC3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN4O7/c24-17-9-14(11-25-27-21(29)16-6-1-2-7-18(16)26-23(27)32)10-19(28(33)34)20(17)35-12-13-4-3-5-15(8-13)22(30)31/h1-11H,12H2,(H,26,32)(H,30,31)
InChIKeyCAQJXTFZMJZNJA-UHFFFAOYSA-N
MW494.85 g/mol
LogP3.41
Rot. Bonds7

About 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 3330770) has the molecular formula C23H15ClN4O7 and a molecular weight of 494.85 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
PubChem CID3330770
Molecular FormulaC23H15ClN4O7
Molecular Weight494.85 g/mol
Exact Mass494.06
IUPAC Name3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN4O7/c24-17-9-14(11-25-27-21(29)16-6-1-2-7-18(16)26-23(27)32)10-19(28(33)34)20(17)35-12-13-4-3-5-15(8-13)22(30)31/h1-11H,12H2,(H,26,32)(H,30,31)
InChIKeyCAQJXTFZMJZNJA-UHFFFAOYSA-N
XLogP3.41
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126366237
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3892535
3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126311714
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4019397
3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 5042114
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (CID 3330770) is 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is CAQJXTFZMJZNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O7/c24-17-9-14(11-25-27-21(29)16-6-1-2-7-18(16)26-23(27)32)10-19(28(33)34)20(17)35-12-13-4-3-5-15(8-13)22(30)31/h1-11H,12H2,(H,26,32)(H,30,31).
What are the key properties of 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 494.85 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 3330770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).