methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate

C24H29NO6 — CID 11575509

IUPACmethyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(Cc2ccc(OCCN3CCOc4ccccc43)cc2)CO1
InChIInChI=1S/C24H29NO6/c1-24(23(26)27-2)30-16-19(17-31-24)15-18-7-9-20(10-8-18)28-13-11-25-12-14-29-22-6-4-3-5-21(22)25/h3-10,19H,11-17H2,1-2H3
InChIKeyISFRPBJAQUEZQE-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.06
Rot. Bonds7

About methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate

methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 11575509) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID11575509
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namemethyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(Cc2ccc(OCCN3CCOc4ccccc43)cc2)CO1
InChIInChI=1S/C24H29NO6/c1-24(23(26)27-2)30-16-19(17-31-24)15-18-7-9-20(10-8-18)28-13-11-25-12-14-29-22-6-4-3-5-21(22)25/h3-10,19H,11-17H2,1-2H3
InChIKeyISFRPBJAQUEZQE-UHFFFAOYSA-N
XLogP3.06
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate with MolForge

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Related Compounds

3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11501660
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 59963099
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-3-phenoxypropanamide
CID 110729890
4-[2-(2-methoxyethoxy)ethyl]-2,3-dihydro-1,4-benzoxazine
CID 163276565
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
CID 69311260
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
CID 140524747

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 11575509) is methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(Cc2ccc(OCCN3CCOc4ccccc43)cc2)CO1.
What is the InChIKey of methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is ISFRPBJAQUEZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(23(26)27-2)30-16-19(17-31-24)15-18-7-9-20(10-8-18)28-13-11-25-12-14-29-22-6-4-3-5-21(22)25/h3-10,19H,11-17H2,1-2H3.
What are the key properties of methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 11575509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).