(E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene

C26H34ClOP — CID 143103467

IUPAC(E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene
SMILESC=C(C)c1ccc(C)c(/C(C(C)=O)=C(/C)c2ccc(Cl)c(P)c2)c1.C=CC.CC
InChIInChI=1S/C21H22ClOP.C3H6.C2H6/c1-12(2)16-7-6-13(3)18(10-16)21(15(5)23)14(4)17-8-9-19(22)20(24)11-17;1-3-2;1-2/h6-11H,1,24H2,2-5H3;3H,1H2,2H3;1-2H3/b21-14-;;
InChIKeyFPSNYQGIWPGDMX-PIYZEZAVSA-N
MW428.98 g/mol
LogP7.92
Rot. Bonds4

About (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene

(E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene (PubChem CID 143103467) has the molecular formula C26H34ClOP and a molecular weight of 428.98 g/mol. Its IUPAC name is (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene.

Molecular Properties

Compound Name(E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene
PubChem CID143103467
Molecular FormulaC26H34ClOP
Molecular Weight428.98 g/mol
Exact Mass428.20
IUPAC Name(E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene
SMILESC=C(C)c1ccc(C)c(/C(C(C)=O)=C(/C)c2ccc(Cl)c(P)c2)c1.C=CC.CC
InChIInChI=1S/C21H22ClOP.C3H6.C2H6/c1-12(2)16-7-6-13(3)18(10-16)21(15(5)23)14(4)17-8-9-19(22)20(24)11-17;1-3-2;1-2/h6-11H,1,24H2,2-5H3;3H,1H2,2H3;1-2H3/b21-14-;;
InChIKeyFPSNYQGIWPGDMX-PIYZEZAVSA-N
XLogP7.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.98
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione
CID 2777298
Benzophenone, 4-chloro-4'-methyl-
CID 21494
(2E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 5780273
1-(4-Chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6106285
(2E)-3-(4-Chlorophenyl)-1-(4-methylphenyl)-2-propen-1-one
CID 5368443
4-Chloro-4'-methylchalcone
CID 562395
(4-Chlorophenyl)(2-methylphenyl)methanone
CID 4491848
(5R)-5-(4-chlorophenyl)-3-naphthalen-2-ylcyclohex-2-en-1-one
CID 44143789
(5R)-5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-one
CID 44143798
CID 256545
CID 256545
1-(4-Chlorophenyl)-2-(4-methylphenyl)ethanone
CID 2806463
(6E)-6-[(4-chlorophenyl)methylene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5469392

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene?
The IUPAC name of (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene (CID 143103467) is (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene.
What is the SMILES notation for (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene?
The canonical SMILES for (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene is C=C(C)c1ccc(C)c(/C(C(C)=O)=C(/C)c2ccc(Cl)c(P)c2)c1.C=CC.CC.
What is the InChIKey of (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene?
The InChIKey is FPSNYQGIWPGDMX-PIYZEZAVSA-N. The full InChI is InChI=1S/C21H22ClOP.C3H6.C2H6/c1-12(2)16-7-6-13(3)18(10-16)21(15(5)23)14(4)17-8-9-19(22)20(24)11-17;1-3-2;1-2/h6-11H,1,24H2,2-5H3;3H,1H2,2H3;1-2H3/b21-14-;;.
What are the key properties of (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene?
(E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene has a molecular weight of 428.98 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-3-phosphanylphenyl)-3-(2-methyl-5-prop-1-en-2-ylphenyl)pent-3-en-2-one;ethane;prop-1-ene is sourced from PubChem (CID 143103467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).