2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C23H14ClN3O5 — CID 24748015

IUPAC2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C23H14ClN3O5/c24-19-10-9-15(13-18(19)23(29)30)26-21(25-20-7-2-1-6-17(20)22(26)28)11-8-14-4-3-5-16(12-14)27(31)32/h1-13H,(H,29,30)/b11-8+
InChIKeyVDGWGNVGTPCKIH-DHZHZOJOSA-N
MW447.83 g/mol
LogP4.82
Rot. Bonds5

About 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 24748015) has the molecular formula C23H14ClN3O5 and a molecular weight of 447.83 g/mol. Its IUPAC name is 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID24748015
Molecular FormulaC23H14ClN3O5
Molecular Weight447.83 g/mol
Exact Mass447.06
IUPAC Name2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C23H14ClN3O5/c24-19-10-9-15(13-18(19)23(29)30)26-21(25-20-7-2-1-6-17(20)22(26)28)11-8-14-4-3-5-16(12-14)27(31)32/h1-13H,(H,29,30)/b11-8+
InChIKeyVDGWGNVGTPCKIH-DHZHZOJOSA-N
XLogP4.82
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 24748015) is 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is O=C(O)c1cc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is VDGWGNVGTPCKIH-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H14ClN3O5/c24-19-10-9-15(13-18(19)23(29)30)26-21(25-20-7-2-1-6-17(20)22(26)28)11-8-14-4-3-5-16(12-14)27(31)32/h1-13H,(H,29,30)/b11-8+.
What are the key properties of 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 447.83 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 24748015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).