[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate

C31H30N2O12 — CID 138625056

IUPAC[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1cc(OCc2cc(OCc3cc(O)cc(O)c3)cc(OCc3cc(O)cc(O)c3)c2)ccc1O[N+](=O)[O-]
InChIInChI=1S/C31H30N2O12/c1-2-32-31(38)44-18-22-11-27(3-4-30(22)45-33(39)40)41-17-21-9-28(42-15-19-5-23(34)12-24(35)6-19)14-29(10-21)43-16-20-7-25(36)13-26(37)8-20/h3-14,34-37H,2,15-18H2,1H3,(H,32,38)
InChIKeyVDQOBVNNQXMALT-UHFFFAOYSA-N
MW622.58 g/mol
LogP5.06
Rot. Bonds14

About [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate

[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate (PubChem CID 138625056) has the molecular formula C31H30N2O12 and a molecular weight of 622.58 g/mol. Its IUPAC name is [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate
PubChem CID138625056
Molecular FormulaC31H30N2O12
Molecular Weight622.58 g/mol
Exact Mass622.18
IUPAC Name[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1cc(OCc2cc(OCc3cc(O)cc(O)c3)cc(OCc3cc(O)cc(O)c3)c2)ccc1O[N+](=O)[O-]
InChIInChI=1S/C31H30N2O12/c1-2-32-31(38)44-18-22-11-27(3-4-30(22)45-33(39)40)41-17-21-9-28(42-15-19-5-23(34)12-24(35)6-19)14-29(10-21)43-16-20-7-25(36)13-26(37)8-20/h3-14,34-37H,2,15-18H2,1H3,(H,32,38)
InChIKeyVDQOBVNNQXMALT-UHFFFAOYSA-N
XLogP5.06
TPSA199.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate?
The IUPAC name of [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate (CID 138625056) is [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate.
What is the SMILES notation for [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate?
The canonical SMILES for [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate is CCNC(=O)OCc1cc(OCc2cc(OCc3cc(O)cc(O)c3)cc(OCc3cc(O)cc(O)c3)c2)ccc1O[N+](=O)[O-].
What is the InChIKey of [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate?
The InChIKey is VDQOBVNNQXMALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O12/c1-2-32-31(38)44-18-22-11-27(3-4-30(22)45-33(39)40)41-17-21-9-28(42-15-19-5-23(34)12-24(35)6-19)14-29(10-21)43-16-20-7-25(36)13-26(37)8-20/h3-14,34-37H,2,15-18H2,1H3,(H,32,38).
What are the key properties of [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate?
[5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate has a molecular weight of 622.58 g/mol, XLogP of 5.06, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]-2-nitrooxyphenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 138625056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).