ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

C23H35NO6 — CID 143821071

IUPACethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCC.CCC1(CCCN2C(=O)C(C)(C)Oc3cc(C)c(C(=O)OC)cc32)OCCO1
InChIInChI=1S/C21H29NO6.C2H6/c1-6-21(26-10-11-27-21)8-7-9-22-16-13-15(18(23)25-5)14(2)12-17(16)28-20(3,4)19(22)24;1-2/h12-13H,6-11H2,1-5H3;1-2H3
InChIKeyGXTLYNFEQCKWPM-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.25
Rot. Bonds6

About ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 143821071) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID143821071
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Nameethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCC.CCC1(CCCN2C(=O)C(C)(C)Oc3cc(C)c(C(=O)OC)cc32)OCCO1
InChIInChI=1S/C21H29NO6.C2H6/c1-6-21(26-10-11-27-21)8-7-9-22-16-13-15(18(23)25-5)14(2)12-17(16)28-20(3,4)19(22)24;1-2/h12-13H,6-11H2,1-5H3;1-2H3
InChIKeyGXTLYNFEQCKWPM-UHFFFAOYSA-N
XLogP4.25
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 143821071) is ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is CC.CCC1(CCCN2C(=O)C(C)(C)Oc3cc(C)c(C(=O)OC)cc32)OCCO1.
What is the InChIKey of ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is GXTLYNFEQCKWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6.C2H6/c1-6-21(26-10-11-27-21)8-7-9-22-16-13-15(18(23)25-5)14(2)12-17(16)28-20(3,4)19(22)24;1-2/h12-13H,6-11H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 143821071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).