7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C22H21F2NO5 — CID 170297949

IUPAC7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C(=O)N1CC2(CC1C(=O)O)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H21F2NO5/c1-13(14-2-4-15(5-3-14)17-7-6-16(23)10-18(17)24)20(26)25-12-22(29-8-9-30-22)11-19(25)21(27)28/h2-7,10,13,19H,8-9,11-12H2,1H3,(H,27,28)
InChIKeyYZVCKJCPUXAJKX-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.16
Rot. Bonds4

About 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 170297949) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID170297949
Molecular FormulaC22H21F2NO5
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C(=O)N1CC2(CC1C(=O)O)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H21F2NO5/c1-13(14-2-4-15(5-3-14)17-7-6-16(23)10-18(17)24)20(26)25-12-22(29-8-9-30-22)11-19(25)21(27)28/h2-7,10,13,19H,8-9,11-12H2,1H3,(H,27,28)
InChIKeyYZVCKJCPUXAJKX-UHFFFAOYSA-N
XLogP3.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 170297949) is 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(C(=O)N1CC2(CC1C(=O)O)OCCO2)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is YZVCKJCPUXAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO5/c1-13(14-2-4-15(5-3-14)17-7-6-16(23)10-18(17)24)20(26)25-12-22(29-8-9-30-22)11-19(25)21(27)28/h2-7,10,13,19H,8-9,11-12H2,1H3,(H,27,28).
What are the key properties of 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2,4-difluorophenyl)phenyl]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 170297949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).