2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid

C18H17FN2O5 — CID 91405869

IUPAC2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
SMILESCOc1ccc(C(Nc2cc(F)c3c[nH]c(O)c3c2)C(=O)O)cc1OC
InChIInChI=1S/C18H17FN2O5/c1-25-14-4-3-9(5-15(14)26-2)16(18(23)24)21-10-6-11-12(13(19)7-10)8-20-17(11)22/h3-8,16,20-22H,1-2H3,(H,23,24)
InChIKeyBSUOBUYZSVMVIZ-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.27
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid

2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid (PubChem CID 91405869) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
PubChem CID91405869
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
SMILESCOc1ccc(C(Nc2cc(F)c3c[nH]c(O)c3c2)C(=O)O)cc1OC
InChIInChI=1S/C18H17FN2O5/c1-25-14-4-3-9(5-15(14)26-2)16(18(23)24)21-10-6-11-12(13(19)7-10)8-20-17(11)22/h3-8,16,20-22H,1-2H3,(H,23,24)
InChIKeyBSUOBUYZSVMVIZ-UHFFFAOYSA-N
XLogP3.27
TPSA103.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoroanilino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 60992204
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
2-anilino-2-(3,4-dimethoxyphenyl)acetamide
CID 61005050
2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
CID 82344855
2-(3-fluoroanilino)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 62131901
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
2-(3,4-difluorophenyl)-2-(3-methoxyanilino)acetic acid
CID 60993011
2-(3-chloro-4-methoxyphenyl)-2-(3-fluoroanilino)acetic acid
CID 65026525
2-(3,5-dimethylanilino)-2-(4-fluorophenyl)acetic acid
CID 82021415
2-(2-fluoroanilino)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 62132447
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
2-(3-bromo-4-fluorophenyl)-2-(4-fluoroanilino)acetic acid
CID 60992095

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid (CID 91405869) is 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid is COc1ccc(C(Nc2cc(F)c3c[nH]c(O)c3c2)C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
The InChIKey is BSUOBUYZSVMVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-25-14-4-3-9(5-15(14)26-2)16(18(23)24)21-10-6-11-12(13(19)7-10)8-20-17(11)22/h3-8,16,20-22H,1-2H3,(H,23,24).
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid?
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid has a molecular weight of 360.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid is sourced from PubChem (CID 91405869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).