4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C27H18N2O3 — CID 45419745

IUPAC4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H18N2O3/c30-26-23-7-3-4-8-24(23)28-25(29(26)22-14-12-20(13-15-22)27(31)32)16-10-18-9-11-19-5-1-2-6-21(19)17-18/h1-17H,(H,31,32)/b16-10+
InChIKeyBZHUTPPIGZFJFB-MHWRWJLKSA-N
MW418.45 g/mol
LogP5.41
Rot. Bonds4

About 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid

4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 45419745) has the molecular formula C27H18N2O3 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID45419745
Molecular FormulaC27H18N2O3
Molecular Weight418.45 g/mol
Exact Mass418.13
IUPAC Name4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H18N2O3/c30-26-23-7-3-4-8-24(23)28-25(29(26)22-14-12-20(13-15-22)27(31)32)16-10-18-9-11-19-5-1-2-6-21(19)17-18/h1-17H,(H,31,32)/b16-10+
InChIKeyBZHUTPPIGZFJFB-MHWRWJLKSA-N
XLogP5.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 45419745) is 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is BZHUTPPIGZFJFB-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H18N2O3/c30-26-23-7-3-4-8-24(23)28-25(29(26)22-14-12-20(13-15-22)27(31)32)16-10-18-9-11-19-5-1-2-6-21(19)17-18/h1-17H,(H,31,32)/b16-10+.
What are the key properties of 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-naphthalen-2-ylethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 45419745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).