bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)

C52H42Cl4O8P2 — CID 139053943

IUPACbis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
SMILESO=C(O)COc1ccc(Cl)c(Cl)c1.O=C(O)COc1ccc(Cl)c(Cl)c1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C18H15OP.2C8H6Cl2O3/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*9-6-2-1-5(3-7(6)10)13-4-8(11)12/h2*1-15H;2*1-3H,4H2,(H,11,12)
InChIKeyZWRALTPVTTWCOO-UHFFFAOYSA-N
MW998.66 g/mol
LogP11.57
Rot. Bonds12

About bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)

bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene) (PubChem CID 139053943) has the molecular formula C52H42Cl4O8P2 and a molecular weight of 998.66 g/mol. Its IUPAC name is bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene).

Molecular Properties

Compound Namebis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
PubChem CID139053943
Molecular FormulaC52H42Cl4O8P2
Molecular Weight998.66 g/mol
Exact Mass996.11
IUPAC Namebis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
SMILESO=C(O)COc1ccc(Cl)c(Cl)c1.O=C(O)COc1ccc(Cl)c(Cl)c1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C18H15OP.2C8H6Cl2O3/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*9-6-2-1-5(3-7(6)10)13-4-8(11)12/h2*1-15H;2*1-3H,4H2,(H,11,12)
InChIKeyZWRALTPVTTWCOO-UHFFFAOYSA-N
XLogP11.57
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.66
LogP ≤ 511.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid
CID 59946846
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
2-[4-(aminomethyl)-3-chlorophenoxy]acetic acid
CID 102723879
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
N-(3,4-dichlorophenyl)-2-(4-phenoxyphenoxy)acetamide
CID 2319916
2-phenazin-2-yloxyacetic acid
CID 97034009
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
2-(3,4-dichlorophenoxy)-N-(2-methoxyethoxy)acetamide
CID 79676223
1-(3,4-dichlorophenoxy)-3-(2-fluorophenyl)propan-2-one
CID 62034523
chloromethane;2-phenoxyacetic acid
CID 157255542
2-(3,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 9196943

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)?
The IUPAC name of bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene) (CID 139053943) is bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene).
What is the SMILES notation for bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)?
The canonical SMILES for bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene) is O=C(O)COc1ccc(Cl)c(Cl)c1.O=C(O)COc1ccc(Cl)c(Cl)c1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)?
The InChIKey is ZWRALTPVTTWCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15OP.2C8H6Cl2O3/c2*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*9-6-2-1-5(3-7(6)10)13-4-8(11)12/h2*1-15H;2*1-3H,4H2,(H,11,12).
What are the key properties of bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)?
bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene) has a molecular weight of 998.66 g/mol, XLogP of 11.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene) is sourced from PubChem (CID 139053943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).