4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid

C31H34N2O5 — CID 59016756

IUPAC4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1cnc2ccccc2c1)c1ccccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H34N2O5/c1-21(27-9-5-7-11-29(27)38-26-14-12-23(13-15-26)30(35)36)37-20-25(34)19-33-31(2,3)17-22-16-24-8-4-6-10-28(24)32-18-22/h4-16,18,21,25,33-34H,17,19-20H2,1-3H3,(H,35,36)/t21?,25-/m1/s1
InChIKeyTZGDJXATJZSESS-UIDYPRJRSA-N
MW514.62 g/mol
LogP5.77
Rot. Bonds12

About 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid

4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid (PubChem CID 59016756) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid
PubChem CID59016756
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1cnc2ccccc2c1)c1ccccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H34N2O5/c1-21(27-9-5-7-11-29(27)38-26-14-12-23(13-15-26)30(35)36)37-20-25(34)19-33-31(2,3)17-22-16-24-8-4-6-10-28(24)32-18-22/h4-16,18,21,25,33-34H,17,19-20H2,1-3H3,(H,35,36)/t21?,25-/m1/s1
InChIKeyTZGDJXATJZSESS-UIDYPRJRSA-N
XLogP5.77
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid?
The IUPAC name of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid (CID 59016756) is 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid is CC(OC[C@H](O)CNC(C)(C)Cc1cnc2ccccc2c1)c1ccccc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid?
The InChIKey is TZGDJXATJZSESS-UIDYPRJRSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21(27-9-5-7-11-29(27)38-26-14-12-23(13-15-26)30(35)36)37-20-25(34)19-33-31(2,3)17-22-16-24-8-4-6-10-28(24)32-18-22/h4-16,18,21,25,33-34H,17,19-20H2,1-3H3,(H,35,36)/t21?,25-/m1/s1.
What are the key properties of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid?
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid has a molecular weight of 514.62 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 59016756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).