2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid

C22H29N2O9P — CID 144525890

IUPAC2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
SMILESCNc1ccc(COC2=C(OCc3ccc(NC)cc3)C(CCO)OC2=O)cc1.O=P(O)(O)O
InChIInChI=1S/C22H26N2O5.H3O4P/c1-23-17-7-3-15(4-8-17)13-27-20-19(11-12-25)29-22(26)21(20)28-14-16-5-9-18(24-2)10-6-16;1-5(2,3)4/h3-10,19,23-25H,11-14H2,1-2H3;(H3,1,2,3,4)
InChIKeyBECPVZPTJXLJSW-UHFFFAOYSA-N
MW496.45 g/mol
LogP2.09
Rot. Bonds10

About 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid

2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid (PubChem CID 144525890) has the molecular formula C22H29N2O9P and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
PubChem CID144525890
Molecular FormulaC22H29N2O9P
Molecular Weight496.45 g/mol
Exact Mass496.16
IUPAC Name2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
SMILESCNc1ccc(COC2=C(OCc3ccc(NC)cc3)C(CCO)OC2=O)cc1.O=P(O)(O)O
InChIInChI=1S/C22H26N2O5.H3O4P/c1-23-17-7-3-15(4-8-17)13-27-20-19(11-12-25)29-22(26)21(20)28-14-16-5-9-18(24-2)10-6-16;1-5(2,3)4/h3-10,19,23-25H,11-14H2,1-2H3;(H3,1,2,3,4)
InChIKeyBECPVZPTJXLJSW-UHFFFAOYSA-N
XLogP2.09
TPSA166.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate
CID 78056547
3-hydroxy-2-(2-hydroxyethyl)-4-phenylmethoxy-2H-furan-5-one
CID 54723596
2-[2-(2-hydroxypropan-2-yloxy)ethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 162753420
3,4-bis[(3-chloro-2,4-difluorophenyl)methoxy]-2-(2-hydroxyethyl)-2H-furan-5-one;dibenzyl hydrogen phosphate
CID 144525941
[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056613
[(1S)-1-[(2R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 71262036
[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
[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
CID 71261955
[4-(methylamino)phenyl]methylphosphonic acid
CID 70930648
N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline
CID 15735
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid
CID 67597841

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid?
The IUPAC name of 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid (CID 144525890) is 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid?
The canonical SMILES for 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid is CNc1ccc(COC2=C(OCc3ccc(NC)cc3)C(CCO)OC2=O)cc1.O=P(O)(O)O.
What is the InChIKey of 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid?
The InChIKey is BECPVZPTJXLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5.H3O4P/c1-23-17-7-3-15(4-8-17)13-27-20-19(11-12-25)29-22(26)21(20)28-14-16-5-9-18(24-2)10-6-16;1-5(2,3)4/h3-10,19,23-25H,11-14H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid?
2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid has a molecular weight of 496.45 g/mol, XLogP of 2.09, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid is sourced from PubChem (CID 144525890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).