2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride

C23H24ClF2NO4 — CID 18770973

IUPAC2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
SMILESCCOc1c(F)cc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1F.Cl
InChIInChI=1S/C23H23F2NO4.ClH/c1-2-29-22-18(24)11-15(12-19(22)25)17-13-23(30-20-6-4-3-5-16(17)20)7-9-26(10-8-23)14-21(27)28;/h3-6,11-13H,2,7-10,14H2,1H3,(H,27,28);1H
InChIKeyFVCQJJOZCCNIDC-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride

2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride (PubChem CID 18770973) has the molecular formula C23H24ClF2NO4 and a molecular weight of 451.90 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
PubChem CID18770973
Molecular FormulaC23H24ClF2NO4
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Name2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
SMILESCCOc1c(F)cc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1F.Cl
InChIInChI=1S/C23H23F2NO4.ClH/c1-2-29-22-18(24)11-15(12-19(22)25)17-13-23(30-20-6-4-3-5-16(17)20)7-9-26(10-8-23)14-21(27)28;/h3-6,11-13H,2,7-10,14H2,1H3,(H,27,28);1H
InChIKeyFVCQJJOZCCNIDC-UHFFFAOYSA-N
XLogP4.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride (CID 18770973) is 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride is CCOc1c(F)cc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1F.Cl.
What is the InChIKey of 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The InChIKey is FVCQJJOZCCNIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO4.ClH/c1-2-29-22-18(24)11-15(12-19(22)25)17-13-23(30-20-6-4-3-5-16(17)20)7-9-26(10-8-23)14-21(27)28;/h3-6,11-13H,2,7-10,14H2,1H3,(H,27,28);1H.
What are the key properties of 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride has a molecular weight of 451.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3,5-difluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride is sourced from PubChem (CID 18770973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).