2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one

C38H56F2N2O6 — CID 143763984

IUPAC2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one
SMILESC=C(C)OCC(CCCC)N(C)C(C)=O.CC(C)=O.CCOC(=O)CC.CCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C12H23NO2.C10H8FN.C8H9FO.C5H10O2.C3H6O/c1-6-7-8-12(9-15-10(2)3)13(5)11(4)14;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-2-6-4-3-5-7(9)8(6)10;1-3-5(6)7-4-2;1-3(2)4/h12H,2,6-9H2,1,3-5H3;2-6H,1H3;3-5,10H,2H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyNZQQRDGHZJNZFG-UHFFFAOYSA-N
MW674.87 g/mol
LogP8.90
Rot. Bonds10

About 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one

2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one (PubChem CID 143763984) has the molecular formula C38H56F2N2O6 and a molecular weight of 674.87 g/mol. Its IUPAC name is 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one.

Molecular Properties

Compound Name2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one
PubChem CID143763984
Molecular FormulaC38H56F2N2O6
Molecular Weight674.87 g/mol
Exact Mass674.41
IUPAC Name2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one
SMILESC=C(C)OCC(CCCC)N(C)C(C)=O.CC(C)=O.CCOC(=O)CC.CCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C12H23NO2.C10H8FN.C8H9FO.C5H10O2.C3H6O/c1-6-7-8-12(9-15-10(2)3)13(5)11(4)14;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-2-6-4-3-5-7(9)8(6)10;1-3-5(6)7-4-2;1-3(2)4/h12H,2,6-9H2,1,3-5H3;2-6H,1H3;3-5,10H,2H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyNZQQRDGHZJNZFG-UHFFFAOYSA-N
XLogP8.90
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one?
The IUPAC name of 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one (CID 143763984) is 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one.
What is the SMILES notation for 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one?
The canonical SMILES for 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one is C=C(C)OCC(CCCC)N(C)C(C)=O.CC(C)=O.CCOC(=O)CC.CCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1.
What is the InChIKey of 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one?
The InChIKey is NZQQRDGHZJNZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C10H8FN.C8H9FO.C5H10O2.C3H6O/c1-6-7-8-12(9-15-10(2)3)13(5)11(4)14;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-2-6-4-3-5-7(9)8(6)10;1-3-5(6)7-4-2;1-3(2)4/h12H,2,6-9H2,1,3-5H3;2-6H,1H3;3-5,10H,2H2,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one?
2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one has a molecular weight of 674.87 g/mol, XLogP of 8.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one is sourced from PubChem (CID 143763984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).