methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate

C25H31NO3 — CID 58064393

IUPACmethyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(C)(C)CN4)cc2)CC1
InChIInChI=1S/C25H31NO3/c1-25(2)16-26-22-13-12-21(15-23(22)29-25)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(27)28-3/h8-13,15,17-18,26H,4-7,14,16H2,1-3H3
InChIKeyPPZZSMKPYWWNOK-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.77
Rot. Bonds4

About methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate

methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate (PubChem CID 58064393) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
PubChem CID58064393
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namemethyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(C)(C)CN4)cc2)CC1
InChIInChI=1S/C25H31NO3/c1-25(2)16-26-22-13-12-21(15-23(22)29-25)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(27)28-3/h8-13,15,17-18,26H,4-7,14,16H2,1-3H3
InChIKeyPPZZSMKPYWWNOK-UHFFFAOYSA-N
XLogP5.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate (CID 58064393) is methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OC(C)(C)CN4)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
The InChIKey is PPZZSMKPYWWNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-25(2)16-26-22-13-12-21(15-23(22)29-25)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(27)28-3/h8-13,15,17-18,26H,4-7,14,16H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate has a molecular weight of 393.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 58064393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).