2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid

C23H25NO5 — CID 18771017

IUPAC2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid
SMILESCOc1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1OC
InChIInChI=1S/C23H25NO5/c1-27-20-8-7-16(13-21(20)28-2)18-14-23(29-19-6-4-3-5-17(18)19)9-11-24(12-10-23)15-22(25)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26)
InChIKeyYVWGLZHBTYQHLB-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.45
Rot. Bonds5

About 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid

2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid (PubChem CID 18771017) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid
PubChem CID18771017
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid
SMILESCOc1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1OC
InChIInChI=1S/C23H25NO5/c1-27-20-8-7-16(13-21(20)28-2)18-14-23(29-19-6-4-3-5-17(18)19)9-11-24(12-10-23)15-22(25)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26)
InChIKeyYVWGLZHBTYQHLB-UHFFFAOYSA-N
XLogP3.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid (CID 18771017) is 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid is COc1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid?
The InChIKey is YVWGLZHBTYQHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-20-8-7-16(13-21(20)28-2)18-14-23(29-19-6-4-3-5-17(18)19)9-11-24(12-10-23)15-22(25)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid?
2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid is sourced from PubChem (CID 18771017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).