methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C21H23NO7 — CID 4680061

IUPACmethyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23NO7/c1-25-17-9-13(10-18(26-2)20(17)28-4)21(24)22-14(11-19(23)27-3)12-29-16-8-6-5-7-15(16)22/h5-10,14H,11-12H2,1-4H3
InChIKeyWABMXWLBKJBZPK-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 4680061) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID4680061
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Namemethyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23NO7/c1-25-17-9-13(10-18(26-2)20(17)28-4)21(24)22-14(11-19(23)27-3)12-29-16-8-6-5-7-15(16)22/h5-10,14H,11-12H2,1-4H3
InChIKeyWABMXWLBKJBZPK-UHFFFAOYSA-N
XLogP2.68
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 4680061) is methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is COC(=O)CC1COc2ccccc2N1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is WABMXWLBKJBZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-25-17-9-13(10-18(26-2)20(17)28-4)21(24)22-14(11-19(23)27-3)12-29-16-8-6-5-7-15(16)22/h5-10,14H,11-12H2,1-4H3.
What are the key properties of methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 401.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 4680061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).