(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one

C30H26FO4P — CID 175548493

IUPAC(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)/C(F)=C(\CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26FO4P/c1-22-13-17-26(18-14-22)34-36(33,35-27-19-15-23(2)16-20-27)30(31)28(24-9-5-3-6-10-24)21-29(32)25-11-7-4-8-12-25/h3-20H,21H2,1-2H3/b30-28+
InChIKeyREZGIQQEFRVOKY-SJCQXOIGSA-N
MW500.51 g/mol
LogP8.57
Rot. Bonds9

About (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one

(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one (PubChem CID 175548493) has the molecular formula C30H26FO4P and a molecular weight of 500.51 g/mol. Its IUPAC name is (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
PubChem CID175548493
Molecular FormulaC30H26FO4P
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Name(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)/C(F)=C(\CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26FO4P/c1-22-13-17-26(18-14-22)34-36(33,35-27-19-15-23(2)16-20-27)30(31)28(24-9-5-3-6-10-24)21-29(32)25-11-7-4-8-12-25/h3-20H,21H2,1-2H3/b30-28+
InChIKeyREZGIQQEFRVOKY-SJCQXOIGSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
4,4-difluoro-3-(3-methylphenyl)-1-phenylbut-3-en-1-one
CID 132577797
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone
CID 175041045
(2E)-2-[bis(4-methylphenoxy)phosphorylhydrazinylidene]-1,2-diphenylethanone
CID 6322700
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
N'-[3-(4-methylphenoxy)propanoyl]benzohydrazide
CID 7969097

Frequently Asked Questions

What is the IUPAC name of (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one?
The IUPAC name of (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one (CID 175548493) is (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one.
What is the SMILES notation for (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one?
The canonical SMILES for (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)/C(F)=C(\CC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one?
The InChIKey is REZGIQQEFRVOKY-SJCQXOIGSA-N. The full InChI is InChI=1S/C30H26FO4P/c1-22-13-17-26(18-14-22)34-36(33,35-27-19-15-23(2)16-20-27)30(31)28(24-9-5-3-6-10-24)21-29(32)25-11-7-4-8-12-25/h3-20H,21H2,1-2H3/b30-28+.
What are the key properties of (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one?
(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one has a molecular weight of 500.51 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one is sourced from PubChem (CID 175548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).