bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate

C25H32N2O5 — CID 23517643

IUPACbis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate
SMILESCc1ccc2c(c1)N(CCOC(=O)OCCN1c3cc(C)ccc3OCC1C)C(C)CO2
InChIInChI=1S/C25H32N2O5/c1-17-5-7-23-21(13-17)26(19(3)15-31-23)9-11-29-25(28)30-12-10-27-20(4)16-32-24-8-6-18(2)14-22(24)27/h5-8,13-14,19-20H,9-12,15-16H2,1-4H3
InChIKeyGFIVOYZFFQEPDF-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.33
Rot. Bonds6

About bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate

bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate (PubChem CID 23517643) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate
PubChem CID23517643
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namebis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate
SMILESCc1ccc2c(c1)N(CCOC(=O)OCCN1c3cc(C)ccc3OCC1C)C(C)CO2
InChIInChI=1S/C25H32N2O5/c1-17-5-7-23-21(13-17)26(19(3)15-31-23)9-11-29-25(28)30-12-10-27-20(4)16-32-24-8-6-18(2)14-22(24)27/h5-8,13-14,19-20H,9-12,15-16H2,1-4H3
InChIKeyGFIVOYZFFQEPDF-UHFFFAOYSA-N
XLogP4.33
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate with MolForge

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Related Compounds

sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane
CID 88768573
3,4,7-trimethyl-2,3-dihydro-1,4-benzoxazine
CID 83752703
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645975
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173096627
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
ethyl 2-(3-hydroxy-6-nitroso-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 163783351

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate?
The IUPAC name of bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate (CID 23517643) is bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate.
What is the SMILES notation for bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate?
The canonical SMILES for bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate is Cc1ccc2c(c1)N(CCOC(=O)OCCN1c3cc(C)ccc3OCC1C)C(C)CO2.
What is the InChIKey of bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate?
The InChIKey is GFIVOYZFFQEPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17-5-7-23-21(13-17)26(19(3)15-31-23)9-11-29-25(28)30-12-10-27-20(4)16-32-24-8-6-18(2)14-22(24)27/h5-8,13-14,19-20H,9-12,15-16H2,1-4H3.
What are the key properties of bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate?
bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate has a molecular weight of 440.54 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] carbonate is sourced from PubChem (CID 23517643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).