3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate

C34H29Cl2F4O9P — CID 144525941

IUPAC3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate
SMILESO=C1OC(CCO)C(OCc2ccc(F)c(Cl)c2F)=C1OCc1ccc(F)c(Cl)c1F.O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H14Cl2F4O5.C14H15O4P/c21-14-11(23)3-1-9(16(14)25)7-29-18-13(5-6-27)31-20(28)19(18)30-8-10-2-4-12(24)15(22)17(10)26;15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-4,13,27H,5-8H2;1-10H,11-12H2,(H,15,16)
InChIKeyZRDXJSZRNZAVSA-UHFFFAOYSA-N
MW759.47 g/mol
LogP8.32
Rot. Bonds14

About 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate

3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate (PubChem CID 144525941) has the molecular formula C34H29Cl2F4O9P and a molecular weight of 759.47 g/mol. Its IUPAC name is 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate.

Molecular Properties

Compound Name3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate
PubChem CID144525941
Molecular FormulaC34H29Cl2F4O9P
Molecular Weight759.47 g/mol
Exact Mass758.09
IUPAC Name3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate
SMILESO=C1OC(CCO)C(OCc2ccc(F)c(Cl)c2F)=C1OCc1ccc(F)c(Cl)c1F.O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H14Cl2F4O5.C14H15O4P/c21-14-11(23)3-1-9(16(14)25)7-29-18-13(5-6-27)31-20(28)19(18)30-8-10-2-4-12(24)15(22)17(10)26;15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-4,13,27H,5-8H2;1-10H,11-12H2,(H,15,16)
InChIKeyZRDXJSZRNZAVSA-UHFFFAOYSA-N
XLogP8.32
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.47
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
CID 144525890
3-hydroxy-2-(2-hydroxyethyl)-4-phenylmethoxy-2H-furan-5-one
CID 54723596
dibenzyl hydrogen phosphate;silver
CID 85301331
2-[2-(2-hydroxypropan-2-yloxy)ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 162753420
[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[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
CID 71261955
3-chloropyrrolidine-2,5-dione;dibenzyl hydrogen phosphate
CID 174943812
[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056602
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
CID 78056578
dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide
CID 160798114
[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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate?
The IUPAC name of 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate (CID 144525941) is 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate.
What is the SMILES notation for 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate?
The canonical SMILES for 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate is O=C1OC(CCO)C(OCc2ccc(F)c(Cl)c2F)=C1OCc1ccc(F)c(Cl)c1F.O=P(O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate?
The InChIKey is ZRDXJSZRNZAVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F4O5.C14H15O4P/c21-14-11(23)3-1-9(16(14)25)7-29-18-13(5-6-27)31-20(28)19(18)30-8-10-2-4-12(24)15(22)17(10)26;15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-4,13,27H,5-8H2;1-10H,11-12H2,(H,15,16).
What are the key properties of 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate?
3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate has a molecular weight of 759.47 g/mol, XLogP of 8.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate is sourced from PubChem (CID 144525941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).