[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate

C34H21Cl8F4O9P — CID 144525886

IUPAC[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate
SMILESO=C1OC([C@H](CO)OP(=O)(OCc2c(Cl)ccc(Cl)c2F)OCc2c(Cl)ccc(Cl)c2F)C(OCc2c(Cl)ccc(Cl)c2F)=C1OCc1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C34H21Cl8F4O9P/c35-18-1-5-22(39)27(43)14(18)10-50-32-31(54-34(48)33(32)51-11-15-19(36)2-6-23(40)28(15)44)26(9-47)55-56(49,52-12-16-20(37)3-7-24(41)29(16)45)53-13-17-21(38)4-8-25(42)30(17)46/h1-8,26,31,47H,9-13H2/t26-,31?/m0/s1
InChIKeyVVPXGXKMAFSNTQ-PAMMARIWSA-N
MW964.12 g/mol
LogP12.26
Rot. Bonds16

About [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate

[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate (PubChem CID 144525886) has the molecular formula C34H21Cl8F4O9P and a molecular weight of 964.12 g/mol. Its IUPAC name is [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate.

Molecular Properties

Compound Name[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate
PubChem CID144525886
Molecular FormulaC34H21Cl8F4O9P
Molecular Weight964.12 g/mol
Exact Mass959.84
IUPAC Name[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate
SMILESO=C1OC([C@H](CO)OP(=O)(OCc2c(Cl)ccc(Cl)c2F)OCc2c(Cl)ccc(Cl)c2F)C(OCc2c(Cl)ccc(Cl)c2F)=C1OCc1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C34H21Cl8F4O9P/c35-18-1-5-22(39)27(43)14(18)10-50-32-31(54-34(48)33(32)51-11-15-19(36)2-6-23(40)28(15)44)26(9-47)55-56(49,52-12-16-20(37)3-7-24(41)29(16)45)53-13-17-21(38)4-8-25(42)30(17)46/h1-8,26,31,47H,9-13H2/t26-,31?/m0/s1
InChIKeyVVPXGXKMAFSNTQ-PAMMARIWSA-N
XLogP12.26
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.12
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate
CID 78132110
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
CID 78056531
[(1S)-1-[(2R)-3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3-methoxyphenyl)methyl] phosphate
CID 71261946
dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 71609408
(5R)-5-[(1S)-2-hydroxy-1-methoxyethyl]oxolane-2,3,4-trione
CID 89347160
2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355049
1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
CID 144649492
(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-phenylmethoxy-2H-furan-5-one
CID 70356460
[2-[(2,6-dichlorophenyl)methoxy]-5-fluoro-3-(hydroxymethyl)phenyl]methanol
CID 112788149
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056
N-[(6-bromo-3-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 117389559
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate?
The IUPAC name of [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate (CID 144525886) is [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate.
What is the SMILES notation for [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate?
The canonical SMILES for [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate is O=C1OC([C@H](CO)OP(=O)(OCc2c(Cl)ccc(Cl)c2F)OCc2c(Cl)ccc(Cl)c2F)C(OCc2c(Cl)ccc(Cl)c2F)=C1OCc1c(Cl)ccc(Cl)c1F.
What is the InChIKey of [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate?
The InChIKey is VVPXGXKMAFSNTQ-PAMMARIWSA-N. The full InChI is InChI=1S/C34H21Cl8F4O9P/c35-18-1-5-22(39)27(43)14(18)10-50-32-31(54-34(48)33(32)51-11-15-19(36)2-6-23(40)28(15)44)26(9-47)55-56(49,52-12-16-20(37)3-7-24(41)29(16)45)53-13-17-21(38)4-8-25(42)30(17)46/h1-8,26,31,47H,9-13H2/t26-,31?/m0/s1.
What are the key properties of [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate?
[(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate has a molecular weight of 964.12 g/mol, XLogP of 12.26, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3,4-bis[(3,6-dichloro-2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3,6-dichloro-2-fluorophenyl)methyl] phosphate is sourced from PubChem (CID 144525886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).