1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one

C28H20N2O2 — CID 74005289

IUPAC1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C28H20N2O2/c31-26(28-29-25-13-7-8-14-27(25)32-28)20-17-21-15-18-24(19-16-21)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H
InChIKeyHHLLLJYRCBBRDH-UHFFFAOYSA-N
MW416.48 g/mol
LogP7.19
Rot. Bonds6

About 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one

1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one (PubChem CID 74005289) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
PubChem CID74005289
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C28H20N2O2/c31-26(28-29-25-13-7-8-14-27(25)32-28)20-17-21-15-18-24(19-16-21)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H
InChIKeyHHLLLJYRCBBRDH-UHFFFAOYSA-N
XLogP7.19
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476667
2-methylidene-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid
CID 154114481
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
N,N-diphenyl-1,3-benzoxazol-2-amine
CID 101462195

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one (CID 74005289) is 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The InChIKey is HHLLLJYRCBBRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c31-26(28-29-25-13-7-8-14-27(25)32-28)20-17-21-15-18-24(19-16-21)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20H.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one has a molecular weight of 416.48 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 74005289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).