7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid

C23H21NO5 — CID 59122801

IUPAC7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc2c(c1)CCO2)Cc1ccc2cc(O)c(C(=O)O)cc2c1
InChIInChI=1S/C23H21NO5/c1-14(25)24(13-16-3-5-22-18(8-16)6-7-29-22)12-15-2-4-17-11-21(26)20(23(27)28)10-19(17)9-15/h2-5,8-11,26H,6-7,12-13H2,1H3,(H,27,28)
InChIKeyNBVJRGVARLQGCY-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.73
Rot. Bonds5

About 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid

7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 59122801) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID59122801
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc2c(c1)CCO2)Cc1ccc2cc(O)c(C(=O)O)cc2c1
InChIInChI=1S/C23H21NO5/c1-14(25)24(13-16-3-5-22-18(8-16)6-7-29-22)12-15-2-4-17-11-21(26)20(23(27)28)10-19(17)9-15/h2-5,8-11,26H,6-7,12-13H2,1H3,(H,27,28)
InChIKeyNBVJRGVARLQGCY-UHFFFAOYSA-N
XLogP3.73
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 22159429
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)acetamide
CID 71933671
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626

Frequently Asked Questions

What is the IUPAC name of 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 59122801) is 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid is CC(=O)N(Cc1ccc2c(c1)CCO2)Cc1ccc2cc(O)c(C(=O)O)cc2c1.
What is the InChIKey of 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is NBVJRGVARLQGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14(25)24(13-16-3-5-22-18(8-16)6-7-29-22)12-15-2-4-17-11-21(26)20(23(27)28)10-19(17)9-15/h2-5,8-11,26H,6-7,12-13H2,1H3,(H,27,28).
What are the key properties of 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[acetyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 59122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).