2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid

C22H25NO4 — CID 136557938

IUPAC2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCC3(CCc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H25NO4/c1-26-18-7-4-6-17(15-18)20(21(24)25)23-13-11-22(12-14-23)10-9-16-5-2-3-8-19(16)27-22/h2-8,15,20H,9-14H2,1H3,(H,24,25)
InChIKeyRBXMFZJOHKRFGJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.68
Rot. Bonds4

About 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid

2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid (PubChem CID 136557938) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid
PubChem CID136557938
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCC3(CCc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H25NO4/c1-26-18-7-4-6-17(15-18)20(21(24)25)23-13-11-22(12-14-23)10-9-16-5-2-3-8-19(16)27-22/h2-8,15,20H,9-14H2,1H3,(H,24,25)
InChIKeyRBXMFZJOHKRFGJ-UHFFFAOYSA-N
XLogP3.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565595
(2R)-2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
CID 97189870
(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 97191995
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
(3-methoxyphenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 134792975
9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 160709287
(2S)-2-(3-hydroxyphenyl)-2-[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid
CID 97205564
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
CID 72907311
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
1'-propan-2-ylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 90565854

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid?
The IUPAC name of 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid (CID 136557938) is 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid is COc1cccc(C(C(=O)O)N2CCC3(CCc4ccccc4O3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid?
The InChIKey is RBXMFZJOHKRFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-18-7-4-6-17(15-18)20(21(24)25)23-13-11-22(12-14-23)10-9-16-5-2-3-8-19(16)27-22/h2-8,15,20H,9-14H2,1H3,(H,24,25).
What are the key properties of 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid?
2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid has a molecular weight of 367.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid is sourced from PubChem (CID 136557938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).