phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C25H31NO7 — CID 88581968

IUPACphenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCOc1c(C2COCCN2C)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C25H31NO7/c1-16-21(23(27)31-17-10-8-7-9-11-17)20(32-24(28)33-25(2,3)4)14-18(22(16)29-6)19-15-30-13-12-26(19)5/h7-11,14,19H,12-13,15H2,1-6H3
InChIKeyAISUCTLJHBYZBG-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.54
Rot. Bonds5

About phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 88581968) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Namephenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID88581968
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Namephenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCOc1c(C2COCCN2C)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C25H31NO7/c1-16-21(23(27)31-17-10-8-7-9-11-17)20(32-24(28)33-25(2,3)4)14-18(22(16)29-6)19-15-30-13-12-26(19)5/h7-11,14,19H,12-13,15H2,1-6H3
InChIKeyAISUCTLJHBYZBG-UHFFFAOYSA-N
XLogP4.54
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 88581968) is phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is COc1c(C2COCCN2C)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is AISUCTLJHBYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7/c1-16-21(23(27)31-17-10-8-7-9-11-17)20(32-24(28)33-25(2,3)4)14-18(22(16)29-6)19-15-30-13-12-26(19)5/h7-11,14,19H,12-13,15H2,1-6H3.
What are the key properties of phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 457.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 88581968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).