[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 78132110

IUPAC[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(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
InChIKeyVVPXGXKMAFSNTQ-UHFFFAOYSA-N
MW964.12 g/mol
LogP12.26
Rot. Bonds16

About [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

[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 78132110) has the molecular formula C34H21Cl8F4O9P and a molecular weight of 964.12 g/mol. Its IUPAC name is [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[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 CID78132110
Molecular FormulaC34H21Cl8F4O9P
Molecular Weight964.12 g/mol
Exact Mass959.84
IUPAC Name[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(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
InChIKeyVVPXGXKMAFSNTQ-UHFFFAOYSA-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'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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 [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) is [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 [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 [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(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 [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-UHFFFAOYSA-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.
What are the key properties of [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?
[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 [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 78132110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).