4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C31H33FN2O4 — CID 118963843

IUPAC4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1ccc(-c2c(C)cc(CCN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc2C)c(F)c1
InChIInChI=1S/C31H33FN2O4/c1-20-4-9-26(27(32)16-20)28-21(2)17-23(18-22(28)3)10-13-33-14-11-31(12-15-33)19-34(30(37)38-31)25-7-5-24(6-8-25)29(35)36/h4-9,16-18H,10-15,19H2,1-3H3,(H,35,36)
InChIKeyGQBLJDSVQUSKIJ-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.15
Rot. Bonds6

About 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 118963843) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID118963843
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1ccc(-c2c(C)cc(CCN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc2C)c(F)c1
InChIInChI=1S/C31H33FN2O4/c1-20-4-9-26(27(32)16-20)28-21(2)17-23(18-22(28)3)10-13-33-14-11-31(12-15-33)19-34(30(37)38-31)25-7-5-24(6-8-25)29(35)36/h4-9,16-18H,10-15,19H2,1-3H3,(H,35,36)
InChIKeyGQBLJDSVQUSKIJ-UHFFFAOYSA-N
XLogP6.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 118963843) is 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1ccc(-c2c(C)cc(CCN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc2C)c(F)c1.
What is the InChIKey of 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is GQBLJDSVQUSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-20-4-9-26(27(32)16-20)28-21(2)17-23(18-22(28)3)10-13-33-14-11-31(12-15-33)19-34(30(37)38-31)25-7-5-24(6-8-25)29(35)36/h4-9,16-18H,10-15,19H2,1-3H3,(H,35,36).
What are the key properties of 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 516.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 118963843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).