2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid

C22H26ClO9P — CID 22952320

IUPAC2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid
SMILESO=C(O)C(Cl)(CCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C22H26ClO9P/c23-22(20(24)25,21(26)27)4-5-31-19(14-2-1-3-17(11-14)32-33(28,29)30)18-15-7-12-6-13(9-15)10-16(18)8-12/h1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30)/b19-18-
InChIKeyRVMLTKFGTWYQFV-HNENSFHCSA-N
MW500.87 g/mol
LogP3.88
Rot. Bonds9

About 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid

2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid (PubChem CID 22952320) has the molecular formula C22H26ClO9P and a molecular weight of 500.87 g/mol. Its IUPAC name is 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid.

Molecular Properties

Compound Name2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid
PubChem CID22952320
Molecular FormulaC22H26ClO9P
Molecular Weight500.87 g/mol
Exact Mass500.10
IUPAC Name2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid
SMILESO=C(O)C(Cl)(CCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C22H26ClO9P/c23-22(20(24)25,21(26)27)4-5-31-19(14-2-1-3-17(11-14)32-33(28,29)30)18-15-7-12-6-13(9-15)10-16(18)8-12/h1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30)/b19-18-
InChIKeyRVMLTKFGTWYQFV-HNENSFHCSA-N
XLogP3.88
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.87
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid?
The IUPAC name of 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid (CID 22952320) is 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid.
What is the SMILES notation for 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid?
The canonical SMILES for 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid is O=C(O)C(Cl)(CCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)(O)O)c1)C(=O)O.
What is the InChIKey of 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid?
The InChIKey is RVMLTKFGTWYQFV-HNENSFHCSA-N. The full InChI is InChI=1S/C22H26ClO9P/c23-22(20(24)25,21(26)27)4-5-31-19(14-2-1-3-17(11-14)32-33(28,29)30)18-15-7-12-6-13(9-15)10-16(18)8-12/h1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30)/b19-18-.
What are the key properties of 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid?
2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid has a molecular weight of 500.87 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-adamantylidene-(3-phosphonooxyphenyl)methoxy]ethyl]-2-chloropropanedioic acid is sourced from PubChem (CID 22952320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).