[4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate

C20H22N2O9 — CID 4305878

IUPAC[4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate
SMILESCOc1cc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N2O9/c1-12(23)21-10-13-5-6-16(17(7-13)27-2)31-20(24)30-11-14-8-18(28-3)19(29-4)9-15(14)22(25)26/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyMRMOEUNMPNSOMW-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.97
Rot. Bonds9

About [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate

[4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate (PubChem CID 4305878) has the molecular formula C20H22N2O9 and a molecular weight of 434.40 g/mol. Its IUPAC name is [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name[4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate
PubChem CID4305878
Molecular FormulaC20H22N2O9
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Name[4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate
SMILESCOc1cc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N2O9/c1-12(23)21-10-13-5-6-16(17(7-13)27-2)31-20(24)30-11-14-8-18(28-3)19(29-4)9-15(14)22(25)26/h5-9H,10-11H2,1-4H3,(H,21,23)
InChIKeyMRMOEUNMPNSOMW-UHFFFAOYSA-N
XLogP2.97
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate?
The IUPAC name of [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate (CID 4305878) is [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate.
What is the SMILES notation for [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate?
The canonical SMILES for [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate is COc1cc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate?
The InChIKey is MRMOEUNMPNSOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O9/c1-12(23)21-10-13-5-6-16(17(7-13)27-2)31-20(24)30-11-14-8-18(28-3)19(29-4)9-15(14)22(25)26/h5-9H,10-11H2,1-4H3,(H,21,23).
What are the key properties of [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate?
[4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate has a molecular weight of 434.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate is sourced from PubChem (CID 4305878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).