(2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide

C21H25Cl2O4P — CID 143339932

IUPAC(2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCC1=C(C)CC=C(OC[P@]2(=O)OCCC(c3cc(Cl)cc(Cl)c3)O2)C=C1C
InChIInChI=1S/C21H25Cl2O4P/c1-4-20-14(2)5-6-19(9-15(20)3)25-13-28(24)26-8-7-21(27-28)16-10-17(22)12-18(23)11-16/h6,9-12,21H,4-5,7-8,13H2,1-3H3/t21?,28-/m0/s1
InChIKeyXAEYWSJCSZBSCD-QVWGJOIVSA-N
MW443.31 g/mol
LogP7.60
Rot. Bonds5

About (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide

(2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 143339932) has the molecular formula C21H25Cl2O4P and a molecular weight of 443.31 g/mol. Its IUPAC name is (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name(2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID143339932
Molecular FormulaC21H25Cl2O4P
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Name(2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCC1=C(C)CC=C(OC[P@]2(=O)OCCC(c3cc(Cl)cc(Cl)c3)O2)C=C1C
InChIInChI=1S/C21H25Cl2O4P/c1-4-20-14(2)5-6-19(9-15(20)3)25-13-28(24)26-8-7-21(27-28)16-10-17(22)12-18(23)11-16/h6,9-12,21H,4-5,7-8,13H2,1-3H3/t21?,28-/m0/s1
InChIKeyXAEYWSJCSZBSCD-QVWGJOIVSA-N
XLogP7.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide (CID 143339932) is (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide is CCC1=C(C)CC=C(OC[P@]2(=O)OCCC(c3cc(Cl)cc(Cl)c3)O2)C=C1C.
What is the InChIKey of (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is XAEYWSJCSZBSCD-QVWGJOIVSA-N. The full InChI is InChI=1S/C21H25Cl2O4P/c1-4-20-14(2)5-6-19(9-15(20)3)25-13-28(24)26-8-7-21(27-28)16-10-17(22)12-18(23)11-16/h6,9-12,21H,4-5,7-8,13H2,1-3H3/t21?,28-/m0/s1.
What are the key properties of (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?
(2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 443.31 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dichlorophenyl)-2-[(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 143339932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).