1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one

C27H22ClO2P — CID 22629947

IUPAC1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one
SMILESO=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)COc1cccc(Cl)c1
InChIInChI=1S/C27H22ClO2P/c28-22-11-10-12-24(19-22)30-20-23(29)21-31(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-19,21H,20H2
InChIKeyIKMJLBBGBDMUEH-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.08
Rot. Bonds7

About 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one

1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one (PubChem CID 22629947) has the molecular formula C27H22ClO2P and a molecular weight of 444.90 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one
PubChem CID22629947
Molecular FormulaC27H22ClO2P
Molecular Weight444.90 g/mol
Exact Mass444.10
IUPAC Name1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one
SMILESO=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)COc1cccc(Cl)c1
InChIInChI=1S/C27H22ClO2P/c28-22-11-10-12-24(19-22)30-20-23(29)21-31(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-19,21H,20H2
InChIKeyIKMJLBBGBDMUEH-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
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CID 63775220
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
2-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190252
2-(3-chlorophenoxy)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide
CID 2852207
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
2-(3-chlorophenoxy)-N-(2-phenylphenyl)acetamide
CID 7818854
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548
2-(3-chlorophenoxy)-N-(methylcarbamoyl)acetamide
CID 2707679

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The IUPAC name of 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one (CID 22629947) is 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The canonical SMILES for 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one is O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The InChIKey is IKMJLBBGBDMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClO2P/c28-22-11-10-12-24(19-22)30-20-23(29)21-31(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-19,21H,20H2.
What are the key properties of 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one has a molecular weight of 444.90 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one is sourced from PubChem (CID 22629947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).