disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate

C33H28Cl4Na2O7 — CID 161128503

IUPACdisodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate
SMILESCC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1.CC(C)(c1ccc([O-])cc1)c1ccc([O-])cc1.O=C(Cl)Cl.[Na+].[Na+]
InChIInChI=1S/C17H14Cl2O4.C15H16O2.CCl2O.2Na/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4;;/h3-10H,1-2H3;3-10,16-17H,1-2H3;;;/q;;;2*+1/p-2
InChIKeyLYAXWWLAQGAUSN-UHFFFAOYSA-L
MW724.37 g/mol
LogP3.24
Rot. Bonds6

About disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate

disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate (PubChem CID 161128503) has the molecular formula C33H28Cl4Na2O7 and a molecular weight of 724.37 g/mol. Its IUPAC name is disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate.

Molecular Properties

Compound Namedisodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate
PubChem CID161128503
Molecular FormulaC33H28Cl4Na2O7
Molecular Weight724.37 g/mol
Exact Mass722.04
IUPAC Namedisodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate
SMILESCC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1.CC(C)(c1ccc([O-])cc1)c1ccc([O-])cc1.O=C(Cl)Cl.[Na+].[Na+]
InChIInChI=1S/C17H14Cl2O4.C15H16O2.CCl2O.2Na/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4;;/h3-10H,1-2H3;3-10,16-17H,1-2H3;;;/q;;;2*+1/p-2
InChIKeyLYAXWWLAQGAUSN-UHFFFAOYSA-L
XLogP3.24
TPSA115.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
trisodium;benzene-1,4-dicarbonyl chloride;formaldehyde;4-hydroxybenzoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 4-acetylbenzoate;2-methylprop-1-ene;4-[2-(4-oxidophenyl)propan-2-yl]phenolate;hydroxide
CID 159655459
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[tert-butylsilyloxy(diphenyl)methyl]phenyl] carbonochloridate
CID 154479270
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] [4-[2-(4-trimethylsilyloxyphenyl)propan-2-yl]phenyl] carbonate
CID 170514831
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate
CID 144806756
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate?
The IUPAC name of disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate (CID 161128503) is disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate.
What is the SMILES notation for disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate?
The canonical SMILES for disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate is CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1.CC(C)(c1ccc([O-])cc1)c1ccc([O-])cc1.O=C(Cl)Cl.[Na+].[Na+].
What is the InChIKey of disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate?
The InChIKey is LYAXWWLAQGAUSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14Cl2O4.C15H16O2.CCl2O.2Na/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4;;/h3-10H,1-2H3;3-10,16-17H,1-2H3;;;/q;;;2*+1/p-2.
What are the key properties of disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate?
disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate has a molecular weight of 724.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate;carbonyl dichloride;4-[2-(4-oxidophenyl)propan-2-yl]phenolate is sourced from PubChem (CID 161128503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).