5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one

C23H22ClOP — CID 70568716

IUPAC5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one
SMILESO=C(C=C1C=CC=CC1P(c1ccccc1)c1ccccc1)CCCCl
InChIInChI=1S/C23H22ClOP/c24-17-9-11-20(25)18-19-10-7-8-16-23(19)26(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-8,10,12-16,18,23H,9,11,17H2
InChIKeyNZMGYNGUOUMLRL-UHFFFAOYSA-N
MW380.86 g/mol
LogP5.13
Rot. Bonds7

About 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one

5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one (PubChem CID 70568716) has the molecular formula C23H22ClOP and a molecular weight of 380.86 g/mol. Its IUPAC name is 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one.

Molecular Properties

Compound Name5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one
PubChem CID70568716
Molecular FormulaC23H22ClOP
Molecular Weight380.86 g/mol
Exact Mass380.11
IUPAC Name5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one
SMILESO=C(C=C1C=CC=CC1P(c1ccccc1)c1ccccc1)CCCCl
InChIInChI=1S/C23H22ClOP/c24-17-9-11-20(25)18-19-10-7-8-16-23(19)26(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-8,10,12-16,18,23H,9,11,17H2
InChIKeyNZMGYNGUOUMLRL-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6-methylidenecyclohexa-2,4-dien-1-yl)-diphenylphosphane;hydrobromide
CID 173182255
1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium
CID 175249285
[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
6-[phenyl-[4-(trifluoromethyl)phenyl]phosphanyl]cyclohexa-2,4-dien-1-one
CID 150762300
(2-ethenylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
CID 102163654
4-chloro-N-methyl-N-phenylbutanamide
CID 16780864
4-chloro-N'-(2-fluorophenyl)butanehydrazide
CID 175309913
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
6-benzylidene-N,N-dichlorocyclohexa-2,4-dien-1-amine
CID 140966794
N-benzyl-3-chloropropanamide
CID 10391
2-chloroacetic acid;triphenylphosphane
CID 158594327
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one?
The IUPAC name of 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one (CID 70568716) is 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one.
What is the SMILES notation for 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one?
The canonical SMILES for 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one is O=C(C=C1C=CC=CC1P(c1ccccc1)c1ccccc1)CCCCl.
What is the InChIKey of 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one?
The InChIKey is NZMGYNGUOUMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClOP/c24-17-9-11-20(25)18-19-10-7-8-16-23(19)26(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-8,10,12-16,18,23H,9,11,17H2.
What are the key properties of 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one?
5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one has a molecular weight of 380.86 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(6-diphenylphosphanylcyclohexa-2,4-dien-1-ylidene)pentan-2-one is sourced from PubChem (CID 70568716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).