4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole

C28H22N2O3 — CID 175306956

IUPAC4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
SMILESC(=Cc1ccccc1-c1nc2ccccc2o1)c1ccccc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15NO.C7H7NO2/c1-2-8-16(9-3-1)14-15-17-10-4-5-11-18(17)21-22-19-12-6-7-13-20(19)23-21;8-6-3-1-5(2-4-6)7(9)10/h1-15H;1-4H,8H2,(H,9,10)
InChIKeyMSSFXFZRXNKCSB-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.63
Rot. Bonds4

About 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole

4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole (PubChem CID 175306956) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
PubChem CID175306956
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
SMILESC(=Cc1ccccc1-c1nc2ccccc2o1)c1ccccc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15NO.C7H7NO2/c1-2-8-16(9-3-1)14-15-17-10-4-5-11-18(17)21-22-19-12-6-7-13-20(19)23-21;8-6-3-1-5(2-4-6)7(9)10/h1-15H;1-4H,8H2,(H,9,10)
InChIKeyMSSFXFZRXNKCSB-UHFFFAOYSA-N
XLogP6.63
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(E)-2-phenylethenyl]phenyl]phenyl]-1,3-benzoxazole
CID 70587821
2-[2-(1,3-benzoxazol-2-yl)-3-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 66632970
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
4-phenyl-2-[2-[(E)-2-phenylethenyl]phenyl]-1,3-benzoxazole
CID 22377866
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate
CID 70586755
4-[2-(1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3147188
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
4-[[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxyacetyl]amino]benzoic acid
CID 23859806
4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 12597871

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole (CID 175306956) is 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole is C(=Cc1ccccc1-c1nc2ccccc2o1)c1ccccc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole?
The InChIKey is MSSFXFZRXNKCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO.C7H7NO2/c1-2-8-16(9-3-1)14-15-17-10-4-5-11-18(17)21-22-19-12-6-7-13-20(19)23-21;8-6-3-1-5(2-4-6)7(9)10/h1-15H;1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole?
4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole has a molecular weight of 434.50 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 175306956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).