methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate

C18H21NO6 — CID 56924401

IUPACmethoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate
SMILESCOC.COC1C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C16H15NO5.C2H6O/c1-10(18)22-14-6-4-3-5-12(14)16(20)17-13-9-11(19)7-8-15(13)21-2;1-3-2/h3-9,15H,1-2H3,(H,17,20);1-2H3
InChIKeyWEPDETMSBUVYMA-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.64
Rot. Bonds4

About methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate

methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate (PubChem CID 56924401) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Namemethoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate
PubChem CID56924401
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate
SMILESCOC.COC1C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C16H15NO5.C2H6O/c1-10(18)22-14-6-4-3-5-12(14)16(20)17-13-9-11(19)7-8-15(13)21-2;1-3-2/h3-9,15H,1-2H3,(H,17,20);1-2H3
InChIKeyWEPDETMSBUVYMA-UHFFFAOYSA-N
XLogP1.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate?
The IUPAC name of methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate (CID 56924401) is methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate is COC.COC1C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate?
The InChIKey is WEPDETMSBUVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5.C2H6O/c1-10(18)22-14-6-4-3-5-12(14)16(20)17-13-9-11(19)7-8-15(13)21-2;1-3-2/h3-9,15H,1-2H3,(H,17,20);1-2H3.
What are the key properties of methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate?
methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate has a molecular weight of 347.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 56924401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).