8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid

C24H22ClF2NO5 — CID 91327455

IUPAC8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CN(C(=O)O)C1
InChIInChI=1S/C24H22ClF2NO5/c25-20-17(26)7-8-18(27)21(20)33-11-1-2-14-3-5-15(6-4-14)19-16(22(29)30)12-28(23(31)32)13-24(19)9-10-24/h3-8H,1-2,9-13H2,(H,29,30)(H,31,32)
InChIKeyKBFZQQHBORIKJS-UHFFFAOYSA-N
MW477.89 g/mol
LogP5.24
Rot. Bonds7

About 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid

8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid (PubChem CID 91327455) has the molecular formula C24H22ClF2NO5 and a molecular weight of 477.89 g/mol. Its IUPAC name is 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid.

Molecular Properties

Compound Name8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid
PubChem CID91327455
Molecular FormulaC24H22ClF2NO5
Molecular Weight477.89 g/mol
Exact Mass477.12
IUPAC Name8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CN(C(=O)O)C1
InChIInChI=1S/C24H22ClF2NO5/c25-20-17(26)7-8-18(27)21(20)33-11-1-2-14-3-5-15(6-4-14)19-16(22(29)30)12-28(23(31)32)13-24(19)9-10-24/h3-8H,1-2,9-13H2,(H,29,30)(H,31,32)
InChIKeyKBFZQQHBORIKJS-UHFFFAOYSA-N
XLogP5.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid?
The IUPAC name of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid (CID 91327455) is 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid.
What is the SMILES notation for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid?
The canonical SMILES for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid is O=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CN(C(=O)O)C1.
What is the InChIKey of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid?
The InChIKey is KBFZQQHBORIKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2NO5/c25-20-17(26)7-8-18(27)21(20)33-11-1-2-14-3-5-15(6-4-14)19-16(22(29)30)12-28(23(31)32)13-24(19)9-10-24/h3-8H,1-2,9-13H2,(H,29,30)(H,31,32).
What are the key properties of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid?
8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid has a molecular weight of 477.89 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid is sourced from PubChem (CID 91327455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).