2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride

C24H27ClFNO4 — CID 18771004

IUPAC2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
SMILESCC(C)Oc1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1F.Cl
InChIInChI=1S/C24H26FNO4.ClH/c1-16(2)29-22-8-7-17(13-20(22)25)19-14-24(30-21-6-4-3-5-18(19)21)9-11-26(12-10-24)15-23(27)28;/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,27,28);1H
InChIKeyMYZISOZVCOKRHO-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride

2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride (PubChem CID 18771004) has the molecular formula C24H27ClFNO4 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
PubChem CID18771004
Molecular FormulaC24H27ClFNO4
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
SMILESCC(C)Oc1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1F.Cl
InChIInChI=1S/C24H26FNO4.ClH/c1-16(2)29-22-8-7-17(13-20(22)25)19-14-24(30-21-6-4-3-5-18(19)21)9-11-26(12-10-24)15-23(27)28;/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,27,28);1H
InChIKeyMYZISOZVCOKRHO-UHFFFAOYSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride (CID 18771004) is 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride is CC(C)Oc1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1F.Cl.
What is the InChIKey of 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The InChIKey is MYZISOZVCOKRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4.ClH/c1-16(2)29-22-8-7-17(13-20(22)25)19-14-24(30-21-6-4-3-5-18(19)21)9-11-26(12-10-24)15-23(27)28;/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,27,28);1H.
What are the key properties of 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride has a molecular weight of 447.93 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-propan-2-yloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride is sourced from PubChem (CID 18771004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).