2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H21NO6 — CID 170016646

IUPAC2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOCOc1ccc(N)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C19H21NO6/c1-23-11-26-17-5-2-14(20)6-13(17)10-24-15-3-4-16-12(7-19(21)22)9-25-18(16)8-15/h2-6,8,12H,7,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyPNLZWURNELCZNG-GFCCVEGCSA-N
MW359.38 g/mol
LogP2.78
Rot. Bonds8

About 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 170016646) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID170016646
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOCOc1ccc(N)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C19H21NO6/c1-23-11-26-17-5-2-14(20)6-13(17)10-24-15-3-4-16-12(7-19(21)22)9-25-18(16)8-15/h2-6,8,12H,7,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyPNLZWURNELCZNG-GFCCVEGCSA-N
XLogP2.78
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 170016646) is 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COCOc1ccc(N)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is PNLZWURNELCZNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21NO6/c1-23-11-26-17-5-2-14(20)6-13(17)10-24-15-3-4-16-12(7-19(21)22)9-25-18(16)8-15/h2-6,8,12H,7,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 170016646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).