5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid

C21H23NO4 — CID 126739940

IUPAC5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCOc1cc(C(=O)O)c(/C=C\[C@@H]2CCCN2)cc1OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-25-19-13-18(21(23)24)16(9-10-17-8-5-11-22-17)12-20(19)26-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17,22H,5,8,11,14H2,1H3,(H,23,24)/b10-9-/t17-/m0/s1
InChIKeyXSXLRMKPOICBKW-IBSYWUHOSA-N
MW353.42 g/mol
LogP3.74
Rot. Bonds7

About 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid

5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid (PubChem CID 126739940) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid
PubChem CID126739940
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid
SMILESCOc1cc(C(=O)O)c(/C=C\[C@@H]2CCCN2)cc1OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-25-19-13-18(21(23)24)16(9-10-17-8-5-11-22-17)12-20(19)26-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17,22H,5,8,11,14H2,1H3,(H,23,24)/b10-9-/t17-/m0/s1
InChIKeyXSXLRMKPOICBKW-IBSYWUHOSA-N
XLogP3.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid
CID 155235881
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)piperidine
CID 171195670
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
2-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 54000159

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid?
The IUPAC name of 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid (CID 126739940) is 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid is COc1cc(C(=O)O)c(/C=C\[C@@H]2CCCN2)cc1OCc1ccccc1.
What is the InChIKey of 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid?
The InChIKey is XSXLRMKPOICBKW-IBSYWUHOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-25-19-13-18(21(23)24)16(9-10-17-8-5-11-22-17)12-20(19)26-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17,22H,5,8,11,14H2,1H3,(H,23,24)/b10-9-/t17-/m0/s1.
What are the key properties of 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid?
5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-phenylmethoxy-2-[(Z)-2-[(2S)-pyrrolidin-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 126739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).