(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one

C29H22BF2NO2 — CID 177498865

IUPAC(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one
SMILESO=C(/C=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)OB(F)F)c1ccccc1
InChIInChI=1S/C29H22BF2NO2/c31-30(32)35-28(22-29(34)24-10-4-1-5-11-24)21-18-23-16-19-27(20-17-23)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H/b21-18+,28-22-
InChIKeyKMHOGQRCGMJVOT-POFGYXOESA-N
MW465.31 g/mol
LogP7.88
Rot. Bonds9

About (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one

(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one (PubChem CID 177498865) has the molecular formula C29H22BF2NO2 and a molecular weight of 465.31 g/mol. Its IUPAC name is (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one
PubChem CID177498865
Molecular FormulaC29H22BF2NO2
Molecular Weight465.31 g/mol
Exact Mass465.17
IUPAC Name(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one
SMILESO=C(/C=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)OB(F)F)c1ccccc1
InChIInChI=1S/C29H22BF2NO2/c31-30(32)35-28(22-29(34)24-10-4-1-5-11-24)21-18-23-16-19-27(20-17-23)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H/b21-18+,28-22-
InChIKeyKMHOGQRCGMJVOT-POFGYXOESA-N
XLogP7.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.31
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid
CID 132555377
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476667
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
2-methylidene-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid
CID 154114481
(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
CID 146008386
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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one?
The IUPAC name of (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one (CID 177498865) is (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one is O=C(/C=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)OB(F)F)c1ccccc1.
What is the InChIKey of (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one?
The InChIKey is KMHOGQRCGMJVOT-POFGYXOESA-N. The full InChI is InChI=1S/C29H22BF2NO2/c31-30(32)35-28(22-29(34)24-10-4-1-5-11-24)21-18-23-16-19-27(20-17-23)33(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H/b21-18+,28-22-.
What are the key properties of (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one?
(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one has a molecular weight of 465.31 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 177498865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).