2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid

C29H31NO6 — CID 67933293

IUPAC2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid
SMILESC[C@H](Cc1ccc(OCC(=O)O)cc1)N(CC(O)c1occ2ccccc12)[C@H](O)Cc1ccccc1
InChIInChI=1S/C29H31NO6/c1-20(15-22-11-13-24(14-12-22)35-19-28(33)34)30(27(32)16-21-7-3-2-4-8-21)17-26(31)29-25-10-6-5-9-23(25)18-36-29/h2-14,18,20,26-27,31-32H,15-17,19H2,1H3,(H,33,34)/t20-,26?,27-/m1/s1
InChIKeyPVHPZNUPLQRKDM-JBUCIZAMSA-N
MW489.57 g/mol
LogP4.42
Rot. Bonds12

About 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid

2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid (PubChem CID 67933293) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid
PubChem CID67933293
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid
SMILESC[C@H](Cc1ccc(OCC(=O)O)cc1)N(CC(O)c1occ2ccccc12)[C@H](O)Cc1ccccc1
InChIInChI=1S/C29H31NO6/c1-20(15-22-11-13-24(14-12-22)35-19-28(33)34)30(27(32)16-21-7-3-2-4-8-21)17-26(31)29-25-10-6-5-9-23(25)18-36-29/h2-14,18,20,26-27,31-32H,15-17,19H2,1H3,(H,33,34)/t20-,26?,27-/m1/s1
InChIKeyPVHPZNUPLQRKDM-JBUCIZAMSA-N
XLogP4.42
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid (CID 67933293) is 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid is C[C@H](Cc1ccc(OCC(=O)O)cc1)N(CC(O)c1occ2ccccc12)[C@H](O)Cc1ccccc1.
What is the InChIKey of 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid?
The InChIKey is PVHPZNUPLQRKDM-JBUCIZAMSA-N. The full InChI is InChI=1S/C29H31NO6/c1-20(15-22-11-13-24(14-12-22)35-19-28(33)34)30(27(32)16-21-7-3-2-4-8-21)17-26(31)29-25-10-6-5-9-23(25)18-36-29/h2-14,18,20,26-27,31-32H,15-17,19H2,1H3,(H,33,34)/t20-,26?,27-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid?
2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 67933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).