(3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid

C29H35NO4 — CID 90655858

IUPAC(3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid
SMILESCCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)n3)c(C(C)(C)C)c2)c1
InChIInChI=1S/C29H35NO4/c1-6-9-21(18-28(31)32)22-10-7-11-23(17-22)34-19-20-14-15-24(25(16-20)29(2,3)4)26-12-8-13-27(30-26)33-5/h7-8,10-17,21H,6,9,18-19H2,1-5H3,(H,31,32)/t21-/m1/s1
InChIKeyQWXNURSWRDUIAO-OAQYLSRUSA-N
MW461.60 g/mol
LogP6.99
Rot. Bonds10

About (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid

(3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid (PubChem CID 90655858) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid
PubChem CID90655858
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid
SMILESCCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)n3)c(C(C)(C)C)c2)c1
InChIInChI=1S/C29H35NO4/c1-6-9-21(18-28(31)32)22-10-7-11-23(17-22)34-19-20-14-15-24(25(16-20)29(2,3)4)26-12-8-13-27(30-26)33-5/h7-8,10-17,21H,6,9,18-19H2,1-5H3,(H,31,32)/t21-/m1/s1
InChIKeyQWXNURSWRDUIAO-OAQYLSRUSA-N
XLogP6.99
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid?
The IUPAC name of (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid (CID 90655858) is (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid.
What is the SMILES notation for (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid?
The canonical SMILES for (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid is CCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)n3)c(C(C)(C)C)c2)c1.
What is the InChIKey of (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid?
The InChIKey is QWXNURSWRDUIAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35NO4/c1-6-9-21(18-28(31)32)22-10-7-11-23(17-22)34-19-20-14-15-24(25(16-20)29(2,3)4)26-12-8-13-27(30-26)33-5/h7-8,10-17,21H,6,9,18-19H2,1-5H3,(H,31,32)/t21-/m1/s1.
What are the key properties of (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid?
(3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid has a molecular weight of 461.60 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[3-tert-butyl-4-(6-methoxy-2-pyridinyl)phenyl]methoxy]phenyl]hexanoic acid is sourced from PubChem (CID 90655858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).