methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H17NO5 — CID 6623763

IUPACmethyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H17NO5/c1-22-18(21)16-11-19(14-9-5-6-10-15(14)24-16)17(20)12-23-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3
InChIKeyMNMDXZIVJTXGLP-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.03
Rot. Bonds4

About methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 6623763) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID6623763
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1
InChIInChI=1S/C18H17NO5/c1-22-18(21)16-11-19(14-9-5-6-10-15(14)24-16)17(20)12-23-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3
InChIKeyMNMDXZIVJTXGLP-UHFFFAOYSA-N
XLogP2.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 6623763) is methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1.
What is the InChIKey of methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is MNMDXZIVJTXGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-22-18(21)16-11-19(14-9-5-6-10-15(14)24-16)17(20)12-23-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3.
What are the key properties of methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 6623763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).