5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid

C15H15NO4 — CID 146136798

IUPAC5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid
SMILESCOc1cccc2c1CN(Cc1cc(C(=O)O)co1)C2
InChIInChI=1S/C15H15NO4/c1-19-14-4-2-3-10-6-16(8-13(10)14)7-12-5-11(9-20-12)15(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyOJUAYVGCBNTPET-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.50
Rot. Bonds4

About 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid

5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid (PubChem CID 146136798) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid
PubChem CID146136798
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid
SMILESCOc1cccc2c1CN(Cc1cc(C(=O)O)co1)C2
InChIInChI=1S/C15H15NO4/c1-19-14-4-2-3-10-6-16(8-13(10)14)7-12-5-11(9-20-12)15(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyOJUAYVGCBNTPET-UHFFFAOYSA-N
XLogP2.50
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
CID 62267284
5-[(2-methoxy-N-methylanilino)methyl]furan-3-carboxylic acid
CID 62269776
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
5-(3,4-dihydro-2H-quinolin-1-ylmethyl)furan-3-carboxylic acid
CID 55054315
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 64598988
N-(3,3-diphenylpropyl)-2-(4-methoxy-1,3-dihydroisoindol-2-yl)acetamide
CID 69451417
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-carboxylic acid
CID 55053671
5-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]furan-3-carboxylic acid
CID 138032645
2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370116
3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 23091965

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid (CID 146136798) is 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid is COc1cccc2c1CN(Cc1cc(C(=O)O)co1)C2.
What is the InChIKey of 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid?
The InChIKey is OJUAYVGCBNTPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-14-4-2-3-10-6-16(8-13(10)14)7-12-5-11(9-20-12)15(17)18/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid?
5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 146136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).