[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate

C25H23F2NO12 — CID 166479689

IUPAC[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate
SMILESCCNC(=O)Oc1c(O)cc(C2CCc3c(O)cc(O)cc3O2)cc1O.O=C(OF)c1cc(O)c(O)c(O)c1F
InChIInChI=1S/C18H19NO7.C7H4F2O5/c1-2-19-18(24)26-17-13(22)5-9(6-14(17)23)15-4-3-11-12(21)7-10(20)8-16(11)25-15;8-4-2(7(13)14-9)1-3(10)5(11)6(4)12/h5-8,15,20-23H,2-4H2,1H3,(H,19,24);1,10-12H
InChIKeyRBBWIZIFSCOKLP-UHFFFAOYSA-N
MW567.45 g/mol
LogP3.67
Rot. Bonds4

About [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate

[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate (PubChem CID 166479689) has the molecular formula C25H23F2NO12 and a molecular weight of 567.45 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate
PubChem CID166479689
Molecular FormulaC25H23F2NO12
Molecular Weight567.45 g/mol
Exact Mass567.12
IUPAC Name[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate
SMILESCCNC(=O)Oc1c(O)cc(C2CCc3c(O)cc(O)cc3O2)cc1O.O=C(OF)c1cc(O)c(O)c(O)c1F
InChIInChI=1S/C18H19NO7.C7H4F2O5/c1-2-19-18(24)26-17-13(22)5-9(6-14(17)23)15-4-3-11-12(21)7-10(20)8-16(11)25-15;8-4-2(7(13)14-9)1-3(10)5(11)6(4)12/h5-8,15,20-23H,2-4H2,1H3,(H,19,24);1,10-12H
InChIKeyRBBWIZIFSCOKLP-UHFFFAOYSA-N
XLogP3.67
TPSA215.47 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 53.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
CID 166479783
3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
CID 166479592
[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2-(2,2-dimethylpropoxycarbonyloxy)phenyl] 2,2-dimethylpropyl carbonate
CID 123335915
[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
CID 162662101
2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 25232840
(2E,4Z)-2-ethyl-4,5-dimethoxyhepta-2,4,6-trienoic acid;2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol;methoxymethane
CID 142907419
2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 150798747
5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate
CID 166479798
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate?
The IUPAC name of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate (CID 166479689) is [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate is CCNC(=O)Oc1c(O)cc(C2CCc3c(O)cc(O)cc3O2)cc1O.O=C(OF)c1cc(O)c(O)c(O)c1F.
What is the InChIKey of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate?
The InChIKey is RBBWIZIFSCOKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7.C7H4F2O5/c1-2-19-18(24)26-17-13(22)5-9(6-14(17)23)15-4-3-11-12(21)7-10(20)8-16(11)25-15;8-4-2(7(13)14-9)1-3(10)5(11)6(4)12/h5-8,15,20-23H,2-4H2,1H3,(H,19,24);1,10-12H.
What are the key properties of [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate?
[4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate has a molecular weight of 567.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-2,6-dihydroxyphenyl] N-ethylcarbamate;fluoro 2-fluoro-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 166479689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).