methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate

C20H26F2O3 — CID 139865406

IUPACmethyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
SMILESCCOC1CCC2CC(c3c(F)cc(C(=O)OC)cc3F)CCC2C1
InChIInChI=1S/C20H26F2O3/c1-3-25-16-7-6-12-8-14(5-4-13(12)9-16)19-17(21)10-15(11-18(19)22)20(23)24-2/h10-14,16H,3-9H2,1-2H3
InChIKeyQMKRWEGGYJDTSO-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.84
Rot. Bonds4

About methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate

methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (PubChem CID 139865406) has the molecular formula C20H26F2O3 and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
PubChem CID139865406
Molecular FormulaC20H26F2O3
Molecular Weight352.42 g/mol
Exact Mass352.19
IUPAC Namemethyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
SMILESCCOC1CCC2CC(c3c(F)cc(C(=O)OC)cc3F)CCC2C1
InChIInChI=1S/C20H26F2O3/c1-3-25-16-7-6-12-8-14(5-4-13(12)9-16)19-17(21)10-15(11-18(19)22)20(23)24-2/h10-14,16H,3-9H2,1-2H3
InChIKeyQMKRWEGGYJDTSO-UHFFFAOYSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
The IUPAC name of methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate (CID 139865406) is methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is CCOC1CCC2CC(c3c(F)cc(C(=O)OC)cc3F)CCC2C1.
What is the InChIKey of methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
The InChIKey is QMKRWEGGYJDTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O3/c1-3-25-16-7-6-12-8-14(5-4-13(12)9-16)19-17(21)10-15(11-18(19)22)20(23)24-2/h10-14,16H,3-9H2,1-2H3.
What are the key properties of methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate?
methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate has a molecular weight of 352.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate is sourced from PubChem (CID 139865406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).